CID 12116445

182926-43-8

Structural Information

Molecular Formula
C22H24N6O15S5
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C(=C2N)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C22H24N6O15S5/c23-20-18(27-25-14-1-5-16(6-2-14)44(29,30)11-9-42-47(36,37)38)13-19(46(33,34)35)21(24)22(20)28-26-15-3-7-17(8-4-15)45(31,32)12-10-43-48(39,40)41/h1-8,13H,9-12,23-24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKey
XQDSLTXXQALOCV-UHFFFAOYSA-N
Compound name
2,4-diamino-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

771.9903 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.99758 235.9
[M+Na]+ 794.97952 242.8
[M+NH4]+ 790.02412 240.1
[M+K]+ 810.95346 239.3
[M-H]- 770.98302 234.1
[M+Na-2H]- 792.96497 261.5
[M]+ 771.98975 238.3
[M]- 771.99085 238.3
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

patents stripe