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]+ 439.320676 215.6
[M+Na]+ 461.302618 217.0
[M-H]- 437.306124 217.1
[M+NH4]+ 456.347223 230.7
[M+K]+ 477.276558 209.5
[M+H-H2O]+ 421.310660 207.6
[M+HCOO]- 483.311601 223.9
[M+CH3COO]- 497.327251 232.0
[M+Na-2H]- 459.288066 211.0
[M]+ 438.31285142 213.7
[M]- 438.31394858 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.