PubChemLite - Bay-x-7195 (C30H32O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)C/C=C\[C@H](CCC(=O)O)SC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C30H32O6S/c31-29(32)20-19-27(37-28-17-13-24(14-18-28)30(33)34)10-6-7-23-11-15-26(16-12-23)36-22-5-4-21-35-25-8-2-1-3-9-25/h1-3,6,8-18,27H,4-5,7,19-22H2,(H,31,32)(H,33,34)/b10-6-/t27-/m1/s1

InChIKey

MHKAEITVUICXRN-BPGQXAFDSA-N

Compound name

4-[(Z,3S)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic 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]+	521.19924	227.5
[M+Na]+	543.18118	227.8
[M-H]-	519.18468	232.1
[M+NH4]+	538.22578	230.9
[M+K]+	559.15512	221.5
[M+H-H2O]+	503.18922	216.6
[M+HCOO]-	565.19016	238.2
[M+CH3COO]-	579.20581	238.0
[M+Na-2H]-	541.16663	222.7
[M]+	520.19141	232.7
[M]-	520.19251	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19924

227.5

[M+Na]+

543.18118

227.8

[M-H]-

519.18468

232.1

[M+NH4]+

538.22578

230.9

[M+K]+

559.15512

221.5

[M+H-H2O]+

503.18922

216.6

[M+HCOO]-

565.19016

238.2

[M+CH3COO]-

579.20581

238.0

[M+Na-2H]-

541.16663

222.7

[M]+

520.19141

232.7

[M]-

520.19251

232.7

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

Bay-x-7195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe