CID 131634604

Nomcort tq-5

Structural Information

Molecular Formula
C102H192O16
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C102H192O16/c1-83(2)71-61-51-41-31-21-11-16-26-36-46-56-66-76-90(103)111-81-88-95(108)98(115-92(105)78-68-58-48-38-28-18-13-23-33-43-53-63-73-85(5)6)97(110)101(113-88)118-102-100(117-94(107)80-70-60-50-40-30-20-15-25-35-45-55-65-75-87(9)10)99(116-93(106)79-69-59-49-39-29-19-14-24-34-44-54-64-74-86(7)8)96(109)89(114-102)82-112-91(104)77-67-57-47-37-27-17-12-22-32-42-52-62-72-84(3)4/h83-89,95-102,108-110H,11-82H2,1-10H3/t88-,89-,95-,96-,97-,98+,99+,100-,101-,102-/m1/s1
InChIKey
ADEMQFYURMXGEM-OGZIYGEVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1673.421 Da
Monoisotopic Mass

38.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1674.4283 452.4
[M+Na]+ 1696.4102 443.1
[M+NH4]+ 1691.4548 454.7
[M+K]+ 1712.3842 457.0
[M-H]- 1672.4137 436.4
[M+Na-2H]- 1694.3957 436.5
[M]+ 1673.4205 449.3
[M]- 1673.4215 449.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.