PubChemLite - Sb-201993 (C32H37NO6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCCCCCCCOC2=C(N=C(C=C2)CSCC3=CC(=CC=C3)C(=O)O)/C=C/C(=O)O

InChI

InChI=1S/C32H37NO6S/c1-38-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-39-30-18-14-27(33-29(30)17-19-31(34)35)23-40-22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+

InChIKey

QQUXZUFSDIOIFJ-HTXNQAPBSA-N

Compound name

3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]pyridin-2-yl]methylsulfanylmethyl]benzoic 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]+	564.24141	238.5
[M+Na]+	586.22335	239.7
[M-H]-	562.22685	242.1
[M+NH4]+	581.26795	239.4
[M+K]+	602.19729	232.5
[M+H-H2O]+	546.23139	226.6
[M+HCOO]-	608.23233	248.2
[M+CH3COO]-	622.24798	247.9
[M+Na-2H]-	584.20880	232.7
[M]+	563.23358	246.2
[M]-	563.23468	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.24141

238.5

[M+Na]+

586.22335

239.7

[M-H]-

562.22685

242.1

[M+NH4]+

581.26795

239.4

[M+K]+

602.19729

232.5

[M+H-H2O]+

546.23139

226.6

[M+HCOO]-

608.23233

248.2

[M+CH3COO]-

622.24798

247.9

[M+Na-2H]-

584.20880

232.7

[M]+

563.23358

246.2

[M]-

563.23468

246.2

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

Sb-201993

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe