PubChemLite - Vapiprost (C30H39NO4)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)[C@H]2[C@H](C[C@@H]([C@@H]2CC/C=C\CCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C30H39NO4/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34)/b2-1-/t26-,27-,28-,30+/m0/s1

InChIKey

GQGRDYWMOPRROR-XUSMOFMBSA-N

Compound name

(Z)-7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic 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]+	478.29518	220.7
[M+Na]+	500.27712	219.7
[M-H]-	476.28062	226.7
[M+NH4]+	495.32172	226.0
[M+K]+	516.25106	212.7
[M+H-H2O]+	460.28516	209.4
[M+HCOO]-	522.28610	231.3
[M+CH3COO]-	536.30175	232.6
[M+Na-2H]-	498.26257	212.7
[M]+	477.28735	215.3
[M]-	477.28845	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.29518

220.7

[M+Na]+

500.27712

219.7

[M-H]-

476.28062

226.7

[M+NH4]+

495.32172

226.0

[M+K]+

516.25106

212.7

[M+H-H2O]+

460.28516

209.4

[M+HCOO]-

522.28610

231.3

[M+CH3COO]-

536.30175

232.6

[M+Na-2H]-

498.26257

212.7

[M]+

477.28735

215.3

[M]-

477.28845

215.3

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

Vapiprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe