PubChemLite - Prostamine-i2 (C22H37NO5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)NCCO)/O2)O)O

InChI

InChI=1S/C22H37NO5/c1-2-3-4-7-16(25)10-11-18-19-14-17(28-21(19)15-20(18)26)8-5-6-9-22(27)23-12-13-24/h8,10-11,16,18-21,24-26H,2-7,9,12-15H2,1H3,(H,23,27)/b11-10+,17-8-/t16-,18+,19+,20+,21-/m0/s1

InChIKey

QLBALZYOTXGTDQ-VFFCLECNSA-N

Compound name

(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-N-(2-hydroxyethyl)pentanamide

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]+	396.27446	203.8
[M+Na]+	418.25640	204.0
[M-H]-	394.25990	202.5
[M+NH4]+	413.30100	215.8
[M+K]+	434.23034	199.6
[M+H-H2O]+	378.26444	198.2
[M+HCOO]-	440.26538	215.7
[M+CH3COO]-	454.28103	218.4
[M+Na-2H]-	416.24185	197.0
[M]+	395.26663	203.1
[M]-	395.26773	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.27446

203.8

[M+Na]+

418.25640

204.0

[M-H]-

394.25990

202.5

[M+NH4]+

413.30100

215.8

[M+K]+

434.23034

199.6

[M+H-H2O]+

378.26444

198.2

[M+HCOO]-

440.26538

215.7

[M+CH3COO]-

454.28103

218.4

[M+Na-2H]-

416.24185

197.0

[M]+

395.26663

203.1

[M]-

395.26773

203.1

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

Prostamine-i2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe