PubChemLite - (5z,7e)-(1s,3r)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol (C22H34O2)

Structural Information

Molecular Formula

SMILES

CC(C)[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/C22H34O2/c1-14(2)19-9-10-20-16(6-5-11-22(19,20)4)7-8-17-12-18(23)13-21(24)15(17)3/h7-8,14,18-21,23-24H,3,5-6,9-13H2,1-2,4H3/b16-7+,17-8-/t18-,19-,20+,21+,22-/m1/s1

InChIKey

FTIWWARZYHBTPV-DQXASFFISA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

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	185.8
[M+Na]+	353.24512	188.6
[M-H]-	329.24862	188.7
[M+NH4]+	348.28972	203.4
[M+K]+	369.21906	181.8
[M+H-H2O]+	313.25316	180.6
[M+HCOO]-	375.25410	194.6
[M+CH3COO]-	389.26975	208.0
[M+Na-2H]-	351.23057	179.0
[M]+	330.25535	175.6
[M]-	330.25645	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.26318

185.8

[M+Na]+

353.24512

188.6

[M-H]-

329.24862

188.7

[M+NH4]+

348.28972

203.4

[M+K]+

369.21906

181.8

[M+H-H2O]+

313.25316

180.6

[M+HCOO]-

375.25410

194.6

[M+CH3COO]-

389.26975

208.0

[M+Na-2H]-

351.23057

179.0

[M]+

330.25535

175.6

[M]-

330.25645

175.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe