PubChemLite - Chembl3331565 (C23H36O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H36O7/c1-4-17(25)11-12-18(26)13-14-20-19(21(27)15-22(20)30-16(2)24)9-7-5-6-8-10-23(28)29-3/h5,7,13-14,18-22,26-27H,4,6,8-12,15H2,1-3H3/b7-5-,14-13+/t18-,19+,20+,21-,22+/m0/s1

InChIKey

VIGLUEOSPLBVCN-NNRUNGOESA-N

Compound name

methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-5-hydroxy-2-[(E,3S)-3-hydroxy-6-oxooct-1-enyl]cyclopentyl]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]+	425.25338	205.8
[M+Na]+	447.23532	206.9
[M-H]-	423.23882	204.6
[M+NH4]+	442.27992	211.4
[M+K]+	463.20926	203.8
[M+H-H2O]+	407.24336	199.6
[M+HCOO]-	469.24430	218.9
[M+CH3COO]-	483.25995	223.8
[M+Na-2H]-	445.22077	195.9
[M]+	424.24555	209.8
[M]-	424.24665	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.25338

205.8

[M+Na]+

447.23532

206.9

[M-H]-

423.23882

204.6

[M+NH4]+

442.27992

211.4

[M+K]+

463.20926

203.8

[M+H-H2O]+

407.24336

199.6

[M+HCOO]-

469.24430

218.9

[M+CH3COO]-

483.25995

223.8

[M+Na-2H]-

445.22077

195.9

[M]+

424.24555

209.8

[M]-

424.24665

209.8

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

Chembl3331565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe