CID 135583301

16389-59-6

Structural Information

Molecular Formula
C24H21N5O17S5
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C24H21N5O17S5/c25-21-20-12(10-19(50(40,41)42)23(24(20)31)29-27-16-11-15(48(34,35)36)5-6-17(16)30)9-18(49(37,38)39)22(21)28-26-13-1-3-14(4-2-13)47(32,33)8-7-46-51(43,44)45/h1-6,9-11,30-31H,7-8,25H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
FEJSFHITSAXEJL-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.9536 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.96088 247.2
[M+Na]+ 833.94282 260.2
[M-H]- 809.94632 251.3
[M+NH4]+ 828.98742 253.7
[M+K]+ 849.91676 247.8
[M+H-H2O]+ 793.95086 237.5
[M+HCOO]- 855.95180 255.0
[M+CH3COO]- 869.96745 258.1
[M+Na-2H]- 831.92827 269.6
[M]+ 810.95305 281.2
[M]- 810.95415 281.2
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.