PubChemLite - Schembl9481472 (C32H36N2O14S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C(C=C2S(=O)(=O)O)NC(=O)CCCCCCCCCCC(=O)NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C32H36N2O14S4/c35-31(33-21-17-25-23(29(19-21)51(43,44)45)11-9-13-27(25)49(37,38)39)15-7-5-3-1-2-4-6-8-16-32(36)34-22-18-26-24(30(20-22)52(46,47)48)12-10-14-28(26)50(40,41)42/h9-14,17-20H,1-8,15-16H2,(H,33,35)(H,34,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)

InChIKey

VEMADFFAQJBOPH-UHFFFAOYSA-N

Compound name

3-[[12-[(4,8-disulfonaphthalen-2-yl)amino]-12-oxododecanoyl]amino]naphthalene-1,5-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]+	801.11218	244.2
[M+Na]+	823.09412	257.0
[M-H]-	799.09762	247.9
[M+NH4]+	818.13872	250.4
[M+K]+	839.06806	242.4
[M+H-H2O]+	783.10216	232.0
[M+HCOO]-	845.10310	251.9
[M+CH3COO]-	859.11875	277.6
[M+Na-2H]-	821.07957	264.2
[M]+	800.10435	278.2
[M]-	800.10545	278.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.11218

244.2

[M+Na]+

823.09412

257.0

[M-H]-

799.09762

247.9

[M+NH4]+

818.13872

250.4

[M+K]+

839.06806

242.4

[M+H-H2O]+

783.10216

232.0

[M+HCOO]-

845.10310

251.9

[M+CH3COO]-

859.11875

277.6

[M+Na-2H]-

821.07957

264.2

[M]+

800.10435

278.2

[M]-

800.10545

278.2

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

Schembl9481472

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe