CID 9547706

3alpha,7alpha,12alpha-trihydroxy-24-nor-5beta-cholan-23-al

Structural Information

Molecular Formula
C23H38O4
SMILES
C[C@H](CC=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C23H38O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h9,13-21,25-27H,4-8,10-12H2,1-3H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKey
SKDHOFYKSFRFMA-ZTSBSJDLSA-N
Compound name
(3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.277 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.28428 195.8
[M+Na]+ 401.26622 198.8
[M-H]- 377.26972 195.4
[M+NH4]+ 396.31082 214.5
[M+K]+ 417.24016 192.9
[M+H-H2O]+ 361.27426 191.2
[M+HCOO]- 423.27520 198.5
[M+CH3COO]- 437.29085 217.2
[M+Na-2H]- 399.25167 191.5
[M]+ 378.27645 188.0
[M]- 378.27755 188.0
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.