CID 135570875

Dtxsid70889940

Structural Information

Molecular Formula
C32H23ClN10O18S5
SMILES
C1=CC(=CC=C1C(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4=C(C5=C(C(=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C32H23ClN10O18S5/c33-30-37-31(35-15-3-1-13(2-4-15)29(45)46)39-32(38-30)36-16-5-7-20(63(50,51)52)18(11-16)40-43-27-23(66(59,60)61)10-14-9-22(65(56,57)58)26(25(34)24(14)28(27)44)42-41-19-12-17(62(47,48)49)6-8-21(19)64(53,54)55/h1-12,44H,34H2,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,35,36,37,38,39)
InChIKey
HSUBFSHVOANDRO-UHFFFAOYSA-N
Compound name
4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1029.9484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.9557 273.1
[M+Na]+ 1052.9376 286.7
[M-H]- 1028.9411 276.7
[M+NH4]+ 1047.9822 279.6
[M+K]+ 1068.9116 272.0
[M+H-H2O]+ 1012.9457 261.5
[M+HCOO]- 1074.9466 280.1
[M+CH3COO]- 1088.9623 282.3
[M+Na-2H]- 1050.9231 294.8
[M]+ 1029.9479 312.1
[M]- 1029.9489 312.1
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.