CID 129846

8-dehydrocholesterol

Structural Information

Molecular Formula
C27H44O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21,23-24,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,24+,26+,27-/m1/s1
InChIKey
VUKORTMHZDZZFR-BXAZICILSA-N
Compound name
(3S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

58
References

236
Patents

384.3392 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.34648 204.1
[M+Na]+ 407.32842 206.2
[M-H]- 383.33192 206.0
[M+NH4]+ 402.37302 223.8
[M+K]+ 423.30236 199.5
[M+H-H2O]+ 367.33646 197.2
[M+HCOO]- 429.33740 209.9
[M+CH3COO]- 443.35305 224.9
[M+Na-2H]- 405.31387 199.0
[M]+ 384.33865 198.4
[M]- 384.33975 198.4
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.