CID 101057039

(6r,10r)-2-[(2r,5r)-5-[(6r,10r)-2-[(6r,10r)-2-[(2r,5r)-5-[(6r,10r)-2-[(6r,10r)-2-[(2r,5r)-5-[(6r,10r)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol

Structural Information

Molecular Formula
C120H236O7
SMILES
C[C@@H](CCC[C@@H](C)CCCC(C)([C@H]1CC[C@@H](O1)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2CC[C@@H](O2)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3CC[C@@H](O3)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O)CCCC(C)C
InChI
InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,121)109-79-81-111(123-109)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)113-83-84-114(125-113)120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)127-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-82-80-110(124-112)116(26,122)86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115?,116?,117?,118?,119?,120?/m1/s1
InChIKey
QIKWYKOHENNMID-WEDBAEKBSA-N
Compound name
(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1789.8112 Da
Monoisotopic Mass

46.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1790.8185 385.0
[M+Na]+ 1812.8004 393.5
[M-H]- 1788.8039 387.0
[M+NH4]+ 1807.8450 419.7
[M+K]+ 1828.7744 429.6
[M+H-H2O]+ 1772.8085 389.8
[M+HCOO]- 1834.8094 355.7
[M+CH3COO]- 1848.8251 418.3
[M+Na-2H]- 1810.7859 366.9
[M]+ 1789.8107 423.9
[M]- 1789.8117 423.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.