PubChemLite - Dtxsid10868936 (C22H27N3O13S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1S(=O)(=O)O)OC)NC(=O)C(C(=O)C)N=NC2=C(C=C(C(=C2)C)S(=O)(=O)CCOS(=O)(=O)O)OC

InChI

InChI=1S/C22H27N3O13S3/c1-12-9-16(18(37-5)10-19(12)39(28,29)7-6-38-41(33,34)35)24-25-21(14(3)26)22(27)23-15-8-13(2)20(40(30,31)32)11-17(15)36-4/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35)

InChIKey

OJMKGXPNUQLRAB-UHFFFAOYSA-N

Compound name

5-methoxy-4-[[2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylbenzenesulfonic 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]+	638.07788	234.1
[M+Na]+	660.05982	232.6
[M-H]-	636.06332	236.1
[M+NH4]+	655.10442	229.9
[M+K]+	676.03376	230.4
[M+H-H2O]+	620.06786	224.1
[M+HCOO]-	682.06880	234.8
[M+CH3COO]-	696.08445	263.5
[M+Na-2H]-	658.04527	241.8
[M]+	637.07005	243.9
[M]-	637.07115	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.07788

234.1

[M+Na]+

660.05982

232.6

[M-H]-

636.06332

236.1

[M+NH4]+

655.10442

229.9

[M+K]+

676.03376

230.4

[M+H-H2O]+

620.06786

224.1

[M+HCOO]-

682.06880

234.8

[M+CH3COO]-

696.08445

263.5

[M+Na-2H]-

658.04527

241.8

[M]+

637.07005

243.9

[M]-

637.07115

243.9

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

Dtxsid10868936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe