CID 413240

Nsc45613

Structural Information

Molecular Formula
C29H21N5O8S2
SMILES
C1=CC2=C(C=CC(=C2O)N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C29H21N5O8S2/c35-28-25-2-1-3-27(44(40,41)42)24(25)16-17-26(28)34-33-20-6-4-18(5-7-20)29(36)30-19-8-10-21(11-9-19)31-32-22-12-14-23(15-13-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)
InChIKey
CWIUNTCZDRANSF-UHFFFAOYSA-N
Compound name
5-hydroxy-6-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.0831 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.09038 237.9
[M+Na]+ 654.07232 241.0
[M-H]- 630.07582 250.0
[M+NH4]+ 649.11692 237.8
[M+K]+ 670.04626 237.2
[M+H-H2O]+ 614.08036 225.8
[M+HCOO]- 676.08130 252.7
[M+CH3COO]- 690.09695 271.2
[M+Na-2H]- 652.05777 249.9
[M]+ 631.08255 242.7
[M]- 631.08365 242.7
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.