PubChemLite - Benzenesulfonic acid, 2-[bis[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methyl]- (C37H38N2O9S3)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(C3=CC=C(C=C3)N(CC)CC4=CC(=CC=C4)S(=O)(=O)O)C5=CC=CC=C5S(=O)(=O)O

InChI

InChI=1S/C37H38N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24,37H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)

InChIKey

QNOYBCOEQMOHFR-UHFFFAOYSA-N

Compound name

2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic 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]+	751.18123	262.0
[M+Na]+	773.16317	259.9
[M-H]-	749.16667	270.6
[M+NH4]+	768.20777	255.1
[M+K]+	789.13711	255.6
[M+H-H2O]+	733.17121	250.3
[M+HCOO]-	795.17215	262.4
[M+CH3COO]-	809.18780	278.4
[M+Na-2H]-	771.14862	269.6
[M]+	750.17340	265.4
[M]-	750.17450	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.18123

262.0

[M+Na]+

773.16317

259.9

[M-H]-

749.16667

270.6

[M+NH4]+

768.20777

255.1

[M+K]+

789.13711

255.6

[M+H-H2O]+

733.17121

250.3

[M+HCOO]-

795.17215

262.4

[M+CH3COO]-

809.18780

278.4

[M+Na-2H]-

771.14862

269.6

[M]+

750.17340

265.4

[M]-

750.17450

265.4

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

Benzenesulfonic acid, 2-[bis[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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