PubChemLite - Homoursodeoxycholic acid (C25H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C25H42O4/c1-15(5-4-6-22(28)29)18-7-8-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1

InChIKey

ZKKGBMOMGYRROF-ZQMFMVRBSA-N

Compound name

(5R)-5-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic 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]+	407.31560	204.7
[M+Na]+	429.29754	205.6
[M-H]-	405.30104	203.5
[M+NH4]+	424.34214	221.9
[M+K]+	445.27148	199.9
[M+H-H2O]+	389.30558	199.9
[M+HCOO]-	451.30652	205.7
[M+CH3COO]-	465.32217	222.6
[M+Na-2H]-	427.28299	198.9
[M]+	406.30777	196.5
[M]-	406.30887	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.31560

204.7

[M+Na]+

429.29754

205.6

[M-H]-

405.30104

203.5

[M+NH4]+

424.34214

221.9

[M+K]+

445.27148

199.9

[M+H-H2O]+

389.30558

199.9

[M+HCOO]-

451.30652

205.7

[M+CH3COO]-

465.32217

222.6

[M+Na-2H]-

427.28299

198.9

[M]+

406.30777

196.5

[M]-

406.30887

196.5

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

Homoursodeoxycholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe