PubChemLite - Punaglandin 3 (C25H33ClO8)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C[C@]\1(C=C(C(=O)/C1=C/[C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl)O

InChI

InChI=1S/C25H33ClO8/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/h6-7,9-10,15-16,21-22,31H,5,8,11-14H2,1-4H3/b7-6-,10-9-,19-15-/t21-,22-,25+/m0/s1

InChIKey

DWJPUNIYVACWRP-FNUSQCTKSA-N

Compound name

methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(2R)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]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]+	497.19368	213.2
[M+Na]+	519.17562	217.0
[M-H]-	495.17912	214.2
[M+NH4]+	514.22022	226.4
[M+K]+	535.14956	212.6
[M+H-H2O]+	479.18366	209.5
[M+HCOO]-	541.18460	224.7
[M+CH3COO]-	555.20025	234.4
[M+Na-2H]-	517.16107	204.9
[M]+	496.18585	223.2
[M]-	496.18695	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19368

213.2

[M+Na]+

519.17562

217.0

[M-H]-

495.17912

214.2

[M+NH4]+

514.22022

226.4

[M+K]+

535.14956

212.6

[M+H-H2O]+

479.18366

209.5

[M+HCOO]-

541.18460

224.7

[M+CH3COO]-

555.20025

234.4

[M+Na-2H]-

517.16107

204.9

[M]+

496.18585

223.2

[M]-

496.18695

223.2

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

Punaglandin 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe