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 203.6
[M+Na]+ 407.32842 210.9
[M+NH4]+ 402.37302 215.4
[M+K]+ 423.30236 200.6
[M-H]- 383.33192 205.9
[M+Na-2H]- 405.31387 203.8
[M]+ 384.33865 205.4
[M]- 384.33975 205.4
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.