PubChemLite - Punaglandin 7 (C23H31ClO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H31ClO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h5-6,8,10,12-13,16,19,21,28H,4,7,9,11,14-15H2,1-3H3/b6-5-,12-8-,13-10-/t19-,21-,23+/m0/s1

InChIKey

NIDLGDABFKVBNX-HTGIGNFXSA-N

Compound name

methyl (Z,7S)-7-acetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

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]+	439.18818	203.5
[M+Na]+	461.17012	208.7
[M-H]-	437.17362	204.6
[M+NH4]+	456.21472	217.3
[M+K]+	477.14406	202.5
[M+H-H2O]+	421.17816	199.5
[M+HCOO]-	483.17910	216.3
[M+CH3COO]-	497.19475	224.1
[M+Na-2H]-	459.15557	197.4
[M]+	438.18035	211.7
[M]-	438.18145	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.18818

203.5

[M+Na]+

461.17012

208.7

[M-H]-

437.17362

204.6

[M+NH4]+

456.21472

217.3

[M+K]+

477.14406

202.5

[M+H-H2O]+

421.17816

199.5

[M+HCOO]-

483.17910

216.3

[M+CH3COO]-

497.19475

224.1

[M+Na-2H]-

459.15557

197.4

[M]+

438.18035

211.7

[M]-

438.18145

211.7

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

Punaglandin 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe