CID 13847203

Hebesterol

Structural Information

Molecular Formula
C29H48O
SMILES
CC[C@H](C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]5C[C@@H]5C
InChI
InChI=1S/C29H48O/c1-6-20(24-16-18(24)2)15-19(3)25-9-10-26-23-8-7-21-17-22(30)11-13-28(21,4)27(23)12-14-29(25,26)5/h7,18-20,22-27,30H,6,8-17H2,1-5H3/t18-,19+,20+,22-,23-,24-,25+,26-,27-,28-,29+/m0/s1
InChIKey
AAJHVCTWRPOTGA-SIGAZLDMSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,4R)-4-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.3705 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.377776 204.5
[M+Na]+ 435.359718 207.2
[M-H]- 411.363224 209.4
[M+NH4]+ 430.404323 218.0
[M+K]+ 451.333658 201.3
[M+H-H2O]+ 395.367760 198.4
[M+HCOO]- 457.368701 207.7
[M+CH3COO]- 471.384351 209.9
[M+Na-2H]- 433.345166 197.8
[M]+ 412.36995142 200.1
[M]- 412.37104858 200.1
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.