PubChemLite - Oxprenoate (C25H38O4)

Structural Information

Molecular Formula

SMILES

CCC[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(CCC(=O)O)O)C

InChI

InChI=1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)/t16-,19+,20+,22-,23+,24+,25-/m1/s1

InChIKey

DNHCHRGCTVRAFT-JEHIOXJOSA-N

Compound name

3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-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]+	403.28428	201.2
[M+Na]+	425.26622	205.4
[M-H]-	401.26972	202.3
[M+NH4]+	420.31082	221.4
[M+K]+	441.24016	199.1
[M+H-H2O]+	385.27426	195.8
[M+HCOO]-	447.27520	206.5
[M+CH3COO]-	461.29085	222.4
[M+Na-2H]-	423.25167	199.1
[M]+	402.27645	196.7
[M]-	402.27755	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.28428

201.2

[M+Na]+

425.26622

205.4

[M-H]-

401.26972

202.3

[M+NH4]+

420.31082

221.4

[M+K]+

441.24016

199.1

[M+H-H2O]+

385.27426

195.8

[M+HCOO]-

447.27520

206.5

[M+CH3COO]-

461.29085

222.4

[M+Na-2H]-

423.25167

199.1

[M]+

402.27645

196.7

[M]-

402.27755

196.7

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

Oxprenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe