CID 106272

Dtxsid10889904

Structural Information

Molecular Formula
C32H25N7O11S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=C6C=CC(=CC6=C5O)N)S(=O)(=O)O
InChI
InChI=1S/C32H25N7O11S3/c33-18-3-1-16-11-27(52(45,46)47)29(31(40)23(16)13-18)38-36-21-7-5-20(6-8-21)35-25-10-9-22(15-26(25)51(42,43)44)37-39-30-28(53(48,49)50)12-17-2-4-19(34)14-24(17)32(30)41/h1-15,35,40-41H,33-34H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
JDLIDNYJZXGVRA-UHFFFAOYSA-N
Compound name
6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2-sulfoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.0774 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.08468 273.8
[M+Na]+ 802.06662 287.4
[M-H]- 778.07012 277.4
[M+NH4]+ 797.11122 280.9
[M+K]+ 818.04056 277.5
[M+H-H2O]+ 762.07466 259.5
[M+HCOO]- 824.07560 281.5
[M+CH3COO]- 838.09125 284.1
[M+Na-2H]- 800.05207 300.4
[M]+ 779.07685 318.0
[M]- 779.07795 318.0
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.