PubChemLite - Punaglandin 5 (C25H35ClO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H35ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h6-7,9-10,16,19,21-22,31H,5,8,11-15H2,1-4H3/b7-6-,10-9-/t19-,21-,22-,25+/m0/s1

InChIKey

OUCCQDGSWWWATF-SBKZQHHZSA-N

Compound name

methyl (5S,6S)-5,6-diacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]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]+	499.20934	214.4
[M+Na]+	521.19128	217.9
[M-H]-	497.19478	215.4
[M+NH4]+	516.23588	227.7
[M+K]+	537.16522	214.1
[M+H-H2O]+	481.19932	210.6
[M+HCOO]-	543.20026	225.4
[M+CH3COO]-	557.21591	235.7
[M+Na-2H]-	519.17673	206.1
[M]+	498.20151	225.2
[M]-	498.20261	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.20934

214.4

[M+Na]+

521.19128

217.9

[M-H]-

497.19478

215.4

[M+NH4]+

516.23588

227.7

[M+K]+

537.16522

214.1

[M+H-H2O]+

481.19932

210.6

[M+HCOO]-

543.20026

225.4

[M+CH3COO]-

557.21591

235.7

[M+Na-2H]-

519.17673

206.1

[M]+

498.20151

225.2

[M]-

498.20261

225.2

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

Punaglandin 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe