19-hydroxy-prostaglandin i2 (C20H32O6)

Structural Information

Molecular Formula

SMILES

CC(CCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O)O

InChI

InChI=1S/C20H32O6/c1-13(21)5-4-6-14(22)9-10-16-17-11-15(7-2-3-8-20(24)25)26-19(17)12-18(16)23/h7,9-10,13-14,16-19,21-23H,2-6,8,11-12H2,1H3,(H,24,25)/b10-9+,15-7-/t13?,14-,16+,17+,18+,19-/m0/s1

InChIKey

PGRXDTJFXIPRSO-QAQUDUTNSA-N

Compound name

(5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3,7-dihydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic 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]+	369.227156	195.0
[M+Na]+	391.209098	196.1
[M-H]-	367.212604	192.9
[M+NH4]+	386.253703	207.5
[M+K]+	407.183038	192.5
[M+H-H2O]+	351.217140	190.6
[M+HCOO]-	413.218081	204.3
[M+CH3COO]-	427.233731	208.8
[M+Na-2H]-	389.194546	187.2
[M]+	368.21933142	193.5
[M]-	368.22042858	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.227156

195.0

[M+Na]+

391.209098

196.1

[M-H]-

367.212604

192.9

[M+NH4]+

386.253703

207.5

[M+K]+

407.183038

192.5

[M+H-H2O]+

351.217140

190.6

[M+HCOO]-

413.218081

204.3

[M+CH3COO]-

427.233731

208.8

[M+Na-2H]-

389.194546

187.2

[M]+

368.21933142

193.5

[M]-

368.22042858

193.5

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

19-hydroxy-prostaglandin i2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe