PubChemLite - Sulprostone (C23H31NO7S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC(=O)CCC/C=C\C[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](COC2=CC=CC=C2)O

InChI

InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1

InChIKey

UQZVCDCIMBLVNR-TWYODKAFSA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide

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]+	466.18941	211.1
[M+Na]+	488.17135	212.6
[M-H]-	464.17485	213.4
[M+NH4]+	483.21595	219.3
[M+K]+	504.14529	207.4
[M+H-H2O]+	448.17939	204.0
[M+HCOO]-	510.18033	222.0
[M+CH3COO]-	524.19598	227.4
[M+Na-2H]-	486.15680	206.2
[M]+	465.18158	214.1
[M]-	465.18268	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.18941

211.1

[M+Na]+

488.17135

212.6

[M-H]-

464.17485

213.4

[M+NH4]+

483.21595

219.3

[M+K]+

504.14529

207.4

[M+H-H2O]+

448.17939

204.0

[M+HCOO]-

510.18033

222.0

[M+CH3COO]-

524.19598

227.4

[M+Na-2H]-

486.15680

206.2

[M]+

465.18158

214.1

[M]-

465.18268

214.1

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

Sulprostone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe