PubChemLite - Bisnorcholic acid (C22H36O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]([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)C(=O)O

InChI

InChI=1S/C22H36O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12-,13+,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1

InChIKey

BBSJMECOWBMUCF-XPCRKILGSA-N

Compound name

(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,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]propanoic acid

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]+	381.26358	191.7
[M+Na]+	403.24552	196.2
[M+NH4]+	398.29012	200.8
[M+K]+	419.21946	190.8
[M-H]-	379.24902	190.5
[M+Na-2H]-	401.23097	189.0
[M]+	380.25575	191.7
[M]-	380.25685	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.26358

191.7

[M+Na]+

403.24552

196.2

[M+NH4]+

398.29012

200.8

[M+K]+

419.21946

190.8

[M-H]-

379.24902

190.5

[M+Na-2H]-

401.23097

189.0

[M]+

380.25575

191.7

[M]-

380.25685

191.7

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

Bisnorcholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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