PubChemLite - Misoprostol (C22H38O5)

Structural Information

Molecular Formula

SMILES

CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O

InChI

InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1

InChIKey

OJLOPKGSLYJEMD-URPKTTJQSA-N

Compound name

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

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]+	383.27918	198.9
[M+Na]+	405.26112	201.2
[M-H]-	381.26462	197.9
[M+NH4]+	400.30572	211.5
[M+K]+	421.23506	197.0
[M+H-H2O]+	365.26916	193.2
[M+HCOO]-	427.27010	212.9
[M+CH3COO]-	441.28575	217.1
[M+Na-2H]-	403.24657	193.7
[M]+	382.27135	202.6
[M]-	382.27245	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.27918

198.9

[M+Na]+

405.26112

201.2

[M-H]-

381.26462

197.9

[M+NH4]+

400.30572

211.5

[M+K]+

421.23506

197.0

[M+H-H2O]+

365.26916

193.2

[M+HCOO]-

427.27010

212.9

[M+CH3COO]-

441.28575

217.1

[M+Na-2H]-

403.24657

193.7

[M]+

382.27135

202.6

[M]-

382.27245

202.6

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

Misoprostol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe