CID 368029

Nsc638355

Structural Information

Molecular Formula
C30H20N6O10S3
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N=NC5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H20N6O10S3/c37-29-23(15-25(48(41,42)43)21-3-1-13-31-27(21)29)35-33-17-5-9-19(10-6-17)47(39,40)20-11-7-18(8-12-20)34-36-24-16-26(49(44,45)46)22-4-2-14-32-28(22)30(24)38/h1-16,37-38H,(H,41,42,43)(H,44,45,46)
InChIKey
YZNSCUBQANSFFP-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[4-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]phenyl]sulfonylphenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.0403 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.04758 251.4
[M+Na]+ 743.02952 263.9
[M-H]- 719.03302 259.2
[M+NH4]+ 738.07412 245.7
[M+K]+ 759.00346 250.6
[M+H-H2O]+ 703.03756 240.5
[M+HCOO]- 765.03850 256.8
[M+CH3COO]- 779.05415 278.6
[M+Na-2H]- 741.01497 266.1
[M]+ 720.03975 289.2
[M]- 720.04085 289.2
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.