PubChemLite - Chembl3331567 (C22H34O7)

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)O)O)OC(=O)C)O

InChI

InChI=1S/C22H34O7/c1-3-16(24)10-11-17(25)12-13-19-18(8-6-4-5-7-9-22(27)28)20(26)14-21(19)29-15(2)23/h4,6,12-13,17-21,25-26H,3,5,7-11,14H2,1-2H3,(H,27,28)/b6-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1

InChIKey

MBXXYWAZPLLEGI-UCMMBFTCSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-5-hydroxy-2-[(E,3S)-3-hydroxy-6-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid

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]+	411.23772	201.7
[M+Na]+	433.21966	202.7
[M-H]-	409.22316	199.1
[M+NH4]+	428.26426	211.7
[M+K]+	449.19360	199.0
[M+H-H2O]+	393.22770	195.7
[M+HCOO]-	455.22864	213.5
[M+CH3COO]-	469.24429	219.4
[M+Na-2H]-	431.20511	191.8
[M]+	410.22989	203.4
[M]-	410.23099	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.23772

201.7

[M+Na]+

433.21966

202.7

[M-H]-

409.22316

199.1

[M+NH4]+

428.26426

211.7

[M+K]+

449.19360

199.0

[M+H-H2O]+

393.22770

195.7

[M+HCOO]-

455.22864

213.5

[M+CH3COO]-

469.24429

219.4

[M+Na-2H]-

431.20511

191.8

[M]+

410.22989

203.4

[M]-

410.23099

203.4

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

Chembl3331567

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe