PubChemLite - Punaglandin 2 (C27H39ClO10)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C27H39ClO10/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/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1

InChIKey

JJPYFSVYYQRFTK-BWCUSQEASA-N

Compound name

methyl (5S,6R,7R)-5,6,7-triacetyloxy-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]+	559.23048	229.9
[M+Na]+	581.21242	241.0
[M-H]-	557.21592	235.0
[M+NH4]+	576.25702	245.8
[M+K]+	597.18636	237.2
[M+H-H2O]+	541.22046	235.7
[M+HCOO]-	603.22140	233.5
[M+CH3COO]-	617.23705	247.1
[M+Na-2H]-	579.19787	220.9
[M]+	558.22265	233.6
[M]-	558.22375	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.23048

229.9

[M+Na]+

581.21242

241.0

[M-H]-

557.21592

235.0

[M+NH4]+

576.25702

245.8

[M+K]+

597.18636

237.2

[M+H-H2O]+

541.22046

235.7

[M+HCOO]-

603.22140

233.5

[M+CH3COO]-

617.23705

247.1

[M+Na-2H]-

579.19787

220.9

[M]+

558.22265

233.6

[M]-

558.22375

233.6

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

Punaglandin 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe