Isopropyl unoprostone (C25H44O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC(C)C)O)O

InChI

InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1

InChIKey

XXUPXHKCPIKWLR-JHUOEJJVSA-N

Compound name

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

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]+	425.326156	213.3
[M+Na]+	447.308098	213.4
[M-H]-	423.311604	211.4
[M+NH4]+	442.352703	223.8
[M+K]+	463.282038	209.0
[M+H-H2O]+	407.316140	206.5
[M+HCOO]-	469.317081	225.8
[M+CH3COO]-	483.332731	227.2
[M+Na-2H]-	445.293546	202.8
[M]+	424.31833142	217.2
[M]-	424.31942858	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.326156

213.3

[M+Na]+

447.308098

213.4

[M-H]-

423.311604

211.4

[M+NH4]+

442.352703

223.8

[M+K]+

463.282038

209.0

[M+H-H2O]+

407.316140

206.5

[M+HCOO]-

469.317081

225.8

[M+CH3COO]-

483.332731

227.2

[M+Na-2H]-

445.293546

202.8

[M]+

424.31833142

217.2

[M]-

424.31942858

217.2

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

Isopropyl unoprostone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe