PubChemLite - Einecs 267-251-8 (C37H38N2O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H38N2O6S2/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-24-23-34(46(40,41)42)25-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29/h5-25,37H,3-4,26-27H2,1-2H3,(H,40,41,42)(H,43,44,45)

InChIKey

VMXLVYWJPWIZHK-UHFFFAOYSA-N

Compound name

4-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]benzene-1,3-disulfonic 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]+	671.22438	254.2
[M+Na]+	693.20632	254.1
[M-H]-	669.20982	266.1
[M+NH4]+	688.25092	251.5
[M+K]+	709.18026	249.1
[M+H-H2O]+	653.21436	241.5
[M+HCOO]-	715.21530	261.6
[M+CH3COO]-	729.23095	271.1
[M+Na-2H]-	691.19177	256.5
[M]+	670.21655	257.9
[M]-	670.21765	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.22438

254.2

[M+Na]+

693.20632

254.1

[M-H]-

669.20982

266.1

[M+NH4]+

688.25092

251.5

[M+K]+

709.18026

249.1

[M+H-H2O]+

653.21436

241.5

[M+HCOO]-

715.21530

261.6

[M+CH3COO]-

729.23095

271.1

[M+Na-2H]-

691.19177

256.5

[M]+

670.21655

257.9

[M]-

670.21765

257.9

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

Einecs 267-251-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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