PubChemLite - 93762-37-9 (C30H39N3O8S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)O

InChI

InChI=1S/C30H39N3O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-22-14-16-24(17-15-22)32-33-29-27(43(39,40)41)19-23-18-25(42(36,37)38)20-26(31-21(2)34)28(23)30(29)35/h14-20,35H,3-13H2,1-2H3,(H,31,34)(H,36,37,38)(H,39,40,41)

InChIKey

AAKZHIRXVGWBRY-UHFFFAOYSA-N

Compound name

5-acetamido-3-[(4-dodecylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-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]+	634.22511	245.4
[M+Na]+	656.20705	245.8
[M-H]-	632.21055	248.0
[M+NH4]+	651.25165	245.7
[M+K]+	672.18099	240.1
[M+H-H2O]+	616.21509	235.1
[M+HCOO]-	678.21603	252.5
[M+CH3COO]-	692.23168	267.9
[M+Na-2H]-	654.19250	248.7
[M]+	633.21728	254.2
[M]-	633.21838	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.22511

245.4

[M+Na]+

656.20705

245.8

[M-H]-

632.21055

248.0

[M+NH4]+

651.25165

245.7

[M+K]+

672.18099

240.1

[M+H-H2O]+

616.21509

235.1

[M+HCOO]-

678.21603

252.5

[M+CH3COO]-

692.23168

267.9

[M+Na-2H]-

654.19250

248.7

[M]+

633.21728

254.2

[M]-

633.21838

254.2

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

93762-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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