Naxaprostene (C25H32O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2C/C(=C/C4=CC(=CC=C4)C(=O)O)/C3)O)O

InChI

InChI=1S/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/b10-9+,17-11+/t20-,21+,22-,23+,24+/m0/s1

InChIKey

OINUMRGCICIETD-CGKNXJIZSA-N

Compound name

3-[(E)-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic 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]+	397.237346	200.1
[M+Na]+	419.219288	200.2
[M-H]-	395.222794	204.8
[M+NH4]+	414.263893	212.8
[M+K]+	435.193228	193.6
[M+H-H2O]+	379.227330	193.8
[M+HCOO]-	441.228271	209.3
[M+CH3COO]-	455.243921	214.9
[M+Na-2H]-	417.204736	190.5
[M]+	396.22952142	190.5
[M]-	396.23061858	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.237346

200.1

[M+Na]+

419.219288

200.2

[M-H]-

395.222794

204.8

[M+NH4]+

414.263893

212.8

[M+K]+

435.193228

193.6

[M+H-H2O]+

379.227330

193.8

[M+HCOO]-

441.228271

209.3

[M+CH3COO]-

455.243921

214.9

[M+Na-2H]-

417.204736

190.5

[M]+

396.22952142

190.5

[M]-

396.23061858

190.5

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

Naxaprostene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe