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	239.4
[M+Na]+	586.22335	250.4
[M+NH4]+	581.26795	242.3
[M+K]+	602.19729	240.5
[M-H]-	562.22685	242.1
[M+Na-2H]-	584.20880	244.2
[M]+	563.23358	242.0
[M]-	563.23468	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.24141

239.4

[M+Na]+

586.22335

250.4

[M+NH4]+

581.26795

242.3

[M+K]+

602.19729

240.5

[M-H]-

562.22685

242.1

[M+Na-2H]-

584.20880

244.2

[M]+

563.23358

242.0

[M]-

563.23468

242.0

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