PubChemLite - Punaglandin 1 (C27H37ClO10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H37ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3/b8-7-,11-10-/t21-,23+,25+,26+,27+/m0/s1

InChIKey

BSCHSQOJMPJDPL-KYWLMOCBSA-N

Compound name

methyl (5S,6R,7R)-5,6,7-triacetyloxy-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]+	557.21478	228.3
[M+Na]+	579.19672	240.0
[M-H]-	555.20022	234.2
[M+NH4]+	574.24132	244.6
[M+K]+	595.17066	235.8
[M+H-H2O]+	539.20476	234.2
[M+HCOO]-	601.20570	232.8
[M+CH3COO]-	615.22135	245.9
[M+Na-2H]-	577.18217	219.8
[M]+	556.20695	231.8
[M]-	556.20805	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.21478

228.3

[M+Na]+

579.19672

240.0

[M-H]-

555.20022

234.2

[M+NH4]+

574.24132

244.6

[M+K]+

595.17066

235.8

[M+H-H2O]+

539.20476

234.2

[M+HCOO]-

601.20570

232.8

[M+CH3COO]-

615.22135

245.9

[M+Na-2H]-

577.18217

219.8

[M]+

556.20695

231.8

[M]-

556.20805

231.8

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

Punaglandin 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe