PubChemLite - Dtxsid0069836 (C32H35N2O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)N(/C=C/C=C/C=C/C1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C32H34N2O4S/c1-25(35)33(27-16-7-6-8-17-27)22-12-5-4-9-19-30-32(2,3)31-28-18-11-10-15-26(28)20-21-29(31)34(30)23-13-14-24-39(36,37)38/h4-12,15-22H,13-14,23-24H2,1-3H3/p+1

InChIKey

BIRXJKJWUZPHPJ-UHFFFAOYSA-O

Compound name

4-[2-[(1E,3E,5E)-6-(N-acetylanilino)hexa-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic 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]+	544.23903	239.7
[M+Na]+	566.22097	244.4
[M-H]-	542.22447	245.6
[M+NH4]+	561.26557	248.6
[M+K]+	582.19491	231.1
[M+H-H2O]+	526.22901	233.3
[M+HCOO]-	588.22995	250.3
[M+CH3COO]-	602.24560	241.1
[M+Na-2H]-	564.20642	241.5
[M]+	543.23120	244.8
[M]-	543.23230	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.23903

239.7

[M+Na]+

566.22097

244.4

[M-H]-

542.22447

245.6

[M+NH4]+

561.26557

248.6

[M+K]+

582.19491

231.1

[M+H-H2O]+

526.22901

233.3

[M+HCOO]-

588.22995

250.3

[M+CH3COO]-

602.24560

241.1

[M+Na-2H]-

564.20642

241.5

[M]+

543.23120

244.8

[M]-

543.23230

244.8

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

Dtxsid0069836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe