PubChemLite - (5z,7e)-(3s)-23,24-dinor-9,10-seco-5,7,10(19)-cholatrien-3,22-diol (C22H34O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

InChI

InChI=1S/C22H34O2/c1-15-6-9-19(24)13-18(15)8-7-17-5-4-12-22(3)20(16(2)14-23)10-11-21(17)22/h7-8,16,19-21,23-24H,1,4-6,9-14H2,2-3H3/b17-7+,18-8-/t16-,19+,20-,21+,22-/m1/s1

InChIKey

WQIMVXZKIZUURX-GOYQYJLRSA-N

Compound name

(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.26318	186.8
[M+Na]+	353.24512	188.6
[M-H]-	329.24862	189.3
[M+NH4]+	348.28972	204.0
[M+K]+	369.21906	181.7
[M+H-H2O]+	313.25316	181.2
[M+HCOO]-	375.25410	195.5
[M+CH3COO]-	389.26975	206.8
[M+Na-2H]-	351.23057	180.5
[M]+	330.25535	176.1
[M]-	330.25645	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.26318

186.8

[M+Na]+

353.24512

188.6

[M-H]-

329.24862

189.3

[M+NH4]+

348.28972

204.0

[M+K]+

369.21906

181.7

[M+H-H2O]+

313.25316

181.2

[M+HCOO]-

375.25410

195.5

[M+CH3COO]-

389.26975

206.8

[M+Na-2H]-

351.23057

180.5

[M]+

330.25535

176.1

[M]-

330.25645

176.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(5z,7e)-(3s)-23,24-dinor-9,10-seco-5,7,10(19)-cholatrien-3,22-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe