CID 3019542

83968-55-2

Structural Information

Molecular Formula
C23H18N6O8S2
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)N)S(=O)(=O)O
InChI
InChI=1S/C23H18N6O8S2/c24-23(31)25-17-7-10-19-13(11-17)12-20(39(35,36)37)21(22(19)30)29-28-15-3-1-14(2-4-15)26-27-16-5-8-18(9-6-16)38(32,33)34/h1-12,30H,(H3,24,25,31)(H,32,33,34)(H,35,36,37)
InChIKey
UVNAXJNTFKWXAK-UHFFFAOYSA-N
Compound name
7-(carbamoylamino)-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.06274 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.07002 221.5
[M+Na]+ 593.05196 225.0
[M-H]- 569.05546 230.6
[M+NH4]+ 588.09656 223.8
[M+K]+ 609.02590 221.5
[M+H-H2O]+ 553.06000 210.6
[M+HCOO]- 615.06094 237.1
[M+CH3COO]- 629.07659 263.6
[M+Na-2H]- 591.03741 233.2
[M]+ 570.06219 225.4
[M]- 570.06329 225.4
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.