CID 101057038

(2s,3r,6s)-6-[(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]-2-methyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxan-3-ol

Structural Information

Molecular Formula
C80H158O5
SMILES
C[C@@H](CCC[C@@H](C)CCC[C@]1([C@@H](CC[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)O)O)C)CCCC(C)C
InChI
InChI=1S/C80H158O5/c1-61(2)33-21-37-65(9)41-25-45-69(13)49-29-57-77(17,82)74-55-56-75(83-74)79(19,59-31-51-71(15)47-27-43-67(11)39-23-35-63(5)6)85-80(20,60-32-52-72(16)48-28-44-68(12)40-24-36-64(7)8)76-54-53-73(81)78(18,84-76)58-30-50-70(14)46-26-42-66(10)38-22-34-62(3)4/h61-76,81-82H,21-60H2,1-20H3/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77?,78+,79?,80?/m1/s1
InChIKey
YDIKFVRVEKXATB-GCQXIEMNSA-N
Compound name
(2S,3R,6S)-6-[(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]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1199.2109 Da
Monoisotopic Mass

30.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1200.2182 344.2
[M+Na]+ 1222.2001 351.5
[M-H]- 1198.2036 341.1
[M+NH4]+ 1217.2447 365.5
[M+K]+ 1238.1741 375.1
[M+H-H2O]+ 1182.2082 347.3
[M+HCOO]- 1244.2091 327.2
[M+CH3COO]- 1258.2248 370.4
[M+Na-2H]- 1220.1856 324.4
[M]+ 1199.2104 358.2
[M]- 1199.2114 358.2
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.