PubChemLite - Punaglandin 8 (C23H33ClO6)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C23H33ClO6/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/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10-/t19-,21-,23+/m0/s1

InChIKey

LAWSLZINBLIPFW-WAALSUGPSA-N

Compound name

methyl (Z,7S)-7-acetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-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]+	441.20384	204.7
[M+Na]+	463.18578	209.5
[M-H]-	439.18928	205.7
[M+NH4]+	458.23038	218.4
[M+K]+	479.15972	203.9
[M+H-H2O]+	423.19382	200.5
[M+HCOO]-	485.19476	217.3
[M+CH3COO]-	499.21041	225.5
[M+Na-2H]-	461.17123	198.5
[M]+	440.19601	213.6
[M]-	440.19711	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.20384

204.7

[M+Na]+

463.18578

209.5

[M-H]-

439.18928

205.7

[M+NH4]+

458.23038

218.4

[M+K]+

479.15972

203.9

[M+H-H2O]+

423.19382

200.5

[M+HCOO]-

485.19476

217.3

[M+CH3COO]-

499.21041

225.5

[M+Na-2H]-

461.17123

198.5

[M]+

440.19601

213.6

[M]-

440.19711

213.6

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

Punaglandin 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe