PubChemLite - Punaglandin 6 (C25H37ClO8)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C25H37ClO8/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/h9-10,16,19,21-22,31H,5-8,11-15H2,1-4H3/b10-9-/t19-,21-,22-,25+/m0/s1

InChIKey

UQSBPTWIGBVTJJ-WRXYSHGISA-N

Compound name

methyl (5S,6S)-5,6-diacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-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]+	501.22496	215.7
[M+Na]+	523.20690	218.8
[M-H]-	499.21040	216.6
[M+NH4]+	518.25150	229.0
[M+K]+	539.18084	215.6
[M+H-H2O]+	483.21494	211.8
[M+HCOO]-	545.21588	226.3
[M+CH3COO]-	559.23153	237.0
[M+Na-2H]-	521.19235	207.3
[M]+	500.21713	227.2
[M]-	500.21823	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.22496

215.7

[M+Na]+

523.20690

218.8

[M-H]-

499.21040

216.6

[M+NH4]+

518.25150

229.0

[M+K]+

539.18084

215.6

[M+H-H2O]+

483.21494

211.8

[M+HCOO]-

545.21588

226.3

[M+CH3COO]-

559.23153

237.0

[M+Na-2H]-

521.19235

207.3

[M]+

500.21713

227.2

[M]-

500.21823

227.2

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

Punaglandin 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe