CID 52931489

22-dehydro-24,26-cyclocholestanol

Structural Information

Molecular Formula
C27H44O
SMILES
C[C@H]1C[C@@H]1/C=C/[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C
InChI
InChI=1S/C27H44O/c1-17(5-6-19-15-18(19)2)23-9-10-24-22-8-7-20-16-21(28)11-13-26(20,3)25(22)12-14-27(23,24)4/h5-6,17-25,28H,7-16H2,1-4H3/b6-5+/t17-,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
NYSJXWPYXAOWLE-VKQPXNOHSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-[(1S,2S)-2-methylcyclopropyl]but-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.3392 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.346476 198.3
[M+Na]+ 407.328418 201.6
[M-H]- 383.331924 203.2
[M+NH4]+ 402.373023 212.9
[M+K]+ 423.302358 195.1
[M+H-H2O]+ 367.336460 192.2
[M+HCOO]- 429.337401 201.8
[M+CH3COO]- 443.353051 204.1
[M+Na-2H]- 405.313866 192.5
[M]+ 384.33865142 191.7
[M]- 384.33974858 191.7
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.