CID 52931323

23-nor-22-oxo-chol-5-en-3beta-ol

Structural Information

Molecular Formula
C23H36O2
SMILES
C[C@H](CC=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C23H36O2/c1-15(10-13-24)19-6-7-20-18-5-4-16-14-17(25)8-11-22(16,2)21(18)9-12-23(19,20)3/h4,13,15,17-21,25H,5-12,14H2,1-3H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKey
NFNYONNZWUAVLB-YDDBCJSBSA-N
Compound name
(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.27155 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.27883 189.6
[M+Na]+ 367.26077 193.0
[M-H]- 343.26427 191.9
[M+NH4]+ 362.30537 210.8
[M+K]+ 383.23471 186.8
[M+H-H2O]+ 327.26881 183.2
[M+HCOO]- 389.26975 196.8
[M+CH3COO]- 403.28540 197.0
[M+Na-2H]- 365.24622 187.1
[M]+ 344.27100 182.7
[M]- 344.27210 182.7
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.