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]+ 385.34648 198.3
[M+Na]+ 407.32842 201.6
[M-H]- 383.33192 203.2
[M+NH4]+ 402.37302 212.9
[M+K]+ 423.30236 195.1
[M+H-H2O]+ 367.33646 192.2
[M+HCOO]- 429.33740 201.8
[M+CH3COO]- 443.35305 204.1
[M+Na-2H]- 405.31387 192.5
[M]+ 384.33865 191.7
[M]- 384.33975 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.