PubChemLite - Chembl3331563 (C27H40O9)

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

InChI

InChI=1S/C27H40O9/c1-6-21(31)13-14-22(34-18(2)28)15-16-24-23(11-9-7-8-10-12-27(32)33-5)25(35-19(3)29)17-26(24)36-20(4)30/h7,9,15-16,22-26H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t22-,23+,24+,25-,26+/m0/s1

InChIKey

FOGILNKKGAILOG-PHYNBBKZSA-N

Compound name

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxy-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]+	509.27452	226.3
[M+Na]+	531.25646	238.6
[M-H]-	507.25996	229.5
[M+NH4]+	526.30106	241.5
[M+K]+	547.23040	233.2
[M+H-H2O]+	491.26450	232.4
[M+HCOO]-	553.26544	235.6
[M+CH3COO]-	567.28109	242.9
[M+Na-2H]-	529.24191	217.5
[M]+	508.26669	228.2
[M]-	508.26779	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.27452

226.3

[M+Na]+

531.25646

238.6

[M-H]-

507.25996

229.5

[M+NH4]+

526.30106

241.5

[M+K]+

547.23040

233.2

[M+H-H2O]+

491.26450

232.4

[M+HCOO]-

553.26544

235.6

[M+CH3COO]-

567.28109

242.9

[M+Na-2H]-

529.24191

217.5

[M]+

508.26669

228.2

[M]-

508.26779

228.2

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

Chembl3331563

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe