CID 170839161

Gazbxqvajwymrz-uhfffaoysa-h

Structural Information

Molecular Formula
C23H18ClN9O12S3
SMILES
C1=CC=C(C(=C1)C(=NNC2=C(C(=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)N)Cl)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H18ClN9O12S3/c24-21-27-22(25)29-23(28-21)26-10-5-6-14(13(7-10)20(35)36)30-32-19(12-3-1-2-4-16(12)47(40,41)42)33-31-15-8-11(46(37,38)39)9-17(18(15)34)48(43,44)45/h1-9,31,34H,(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,25,26,27,28,29)
InChIKey
DKOFZHGRCZXNQC-UHFFFAOYSA-N
Compound name
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[N-(2-hydroxy-3,5-disulfoanilino)-C-(2-sulfophenyl)carbonimidoyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.99255 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.99983 234.9
[M+Na]+ 765.98177 245.3
[M-H]- 741.98527 234.2
[M+NH4]+ 761.02637 239.4
[M+K]+ 781.95571 232.5
[M+H-H2O]+ 725.98981 219.1
[M+HCOO]- 787.99075 240.9
[M+CH3COO]- 802.00640 244.4
[M+Na-2H]- 763.96722 256.1
[M]+ 742.99200 270.7
[M]- 742.99310 270.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.