CID 56842583

85702-61-0

Structural Information

Molecular Formula
C29H42O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C29H42O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h3,13,15,20,24-27,30H,1,4-12,14,16-19H2,2H3/t24-,25-,26+,27+,29+/m1/s1
InChIKey
VJTIEHBTPQORML-GVGNIZHQSA-N
Compound name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.3134 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.32068 215.6
[M+Na]+ 461.30262 217.0
[M-H]- 437.30612 217.1
[M+NH4]+ 456.34722 230.7
[M+K]+ 477.27656 209.5
[M+H-H2O]+ 421.31066 207.6
[M+HCOO]- 483.31160 223.9
[M+CH3COO]- 497.32725 232.0
[M+Na-2H]- 459.28807 211.0
[M]+ 438.31285 213.7
[M]- 438.31395 213.7
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.