CID 9547271

(5z,7e)-(1s,3r)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3,22-triol

Structural Information

Molecular Formula
C22H34O3
SMILES
C[C@H](CO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C22H34O3/c1-14(13-23)19-8-9-20-16(5-4-10-22(19,20)3)6-7-17-11-18(24)12-21(25)15(17)2/h6-7,14,18-21,23-25H,2,4-5,8-13H2,1,3H3/b16-6+,17-7-/t14-,18-,19-,20+,21+,22-/m1/s1
InChIKey
AEKVRHKKAOFABY-ASEUZURFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.2508 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 189.4
[M+Na]+ 369.24002 191.6
[M-H]- 345.24352 190.8
[M+NH4]+ 364.28462 205.5
[M+K]+ 385.21396 184.6
[M+H-H2O]+ 329.24806 184.5
[M+HCOO]- 391.24900 196.8
[M+CH3COO]- 405.26465 208.0
[M+Na-2H]- 367.22547 182.4
[M]+ 346.25025 178.9
[M]- 346.25135 178.9
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.