CID 157009935

23-dehydrocholesterol

Structural Information

Molecular Formula
C27H44O
SMILES
C[C@H](C/C=C/C(C)C)C1CCC2[C@@]1(CCC3C2CC=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/h6-7,9,18-19,21-25,28H,8,10-17H2,1-5H3/b7-6+/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1
InChIKey
QWRSWWMDQCPOTC-IUYVAJSCSA-N
Compound name
(3S,10R,13R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-4-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

0
Patents

384.3392 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.34648 204.2
[M+Na]+ 407.32842 205.6
[M-H]- 383.33192 205.7
[M+NH4]+ 402.37302 223.8
[M+K]+ 423.30236 198.5
[M+H-H2O]+ 367.33646 197.5
[M+HCOO]- 429.33740 208.7
[M+CH3COO]- 443.35305 224.0
[M+Na-2H]- 405.31387 198.1
[M]+ 384.33865 196.2
[M]- 384.33975 196.2
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.