CID 13942376

22-dehydro-24,26-cyclocholesterol

Structural Information

Molecular Formula
C27H42O
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=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI
InChI=1S/C27H42O/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/h5-7,17-19,21-25,28H,8-16H2,1-4H3/b6-5+/t17-,18+,19+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
HKPWFXFDARLLFG-BOESTMBDSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-[(1S,2S)-2-methylcyclopropyl]but-3-en-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

2
Patents

382.32358 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.33086 197.0
[M+Na]+ 405.31280 201.3
[M-H]- 381.31630 202.4
[M+NH4]+ 400.35740 211.8
[M+K]+ 421.28674 194.7
[M+H-H2O]+ 365.32084 190.8
[M+HCOO]- 427.32178 202.1
[M+CH3COO]- 441.33743 203.5
[M+Na-2H]- 403.29825 192.2
[M]+ 382.32303 191.9
[M]- 382.32413 191.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe