PubChemLite - 3743-84-8 (C21H22N4O14S4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=C(C=C3)N(C)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H22N4O14S4/c1-12(26)22-17-11-16(41(30,31)32)9-13-10-18(42(33,34)35)20(21(27)19(13)17)24-23-14-3-5-15(6-4-14)25(2)40(28,29)8-7-39-43(36,37)38/h3-6,9-11,27H,7-8H2,1-2H3,(H,22,26)(H,30,31,32)(H,33,34,35)(H,36,37,38)

InChIKey

PFWJIAWRRDIXIE-UHFFFAOYSA-N

Compound name

5-acetamido-4-hydroxy-3-[[4-[methyl(2-sulfooxyethylsulfonyl)amino]phenyl]diazenyl]naphthalene-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]+	683.00878	223.3
[M+Na]+	704.99072	234.6
[M-H]-	680.99422	226.4
[M+NH4]+	700.03532	229.1
[M+K]+	720.96466	222.1
[M+H-H2O]+	664.99876	212.0
[M+HCOO]-	726.99970	231.0
[M+CH3COO]-	741.01535	266.9
[M+Na-2H]-	702.97617	246.6
[M]+	682.00095	256.3
[M]-	682.00205	256.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.00878

223.3

[M+Na]+

704.99072

234.6

[M-H]-

680.99422

226.4

[M+NH4]+

700.03532

229.1

[M+K]+

720.96466

222.1

[M+H-H2O]+

664.99876

212.0

[M+HCOO]-

726.99970

231.0

[M+CH3COO]-

741.01535

266.9

[M+Na-2H]-

702.97617

246.6

[M]+

682.00095

256.3

[M]-

682.00205

256.3

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

3743-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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