CID 136033746

85269-51-8

Structural Information

Molecular Formula
C35H24ClN9O16S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=NC(=NC(=N3)Cl)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC7=C(C=CC(=C7)S(=O)(=O)O)O)O
InChI
InChI=1S/C35H24ClN9O16S4/c36-33-39-34(37-17-1-5-21-15(9-17)11-27(64(56,57)58)29(31(21)48)44-42-23-13-19(62(50,51)52)3-7-25(23)46)41-35(40-33)38-18-2-6-22-16(10-18)12-28(65(59,60)61)30(32(22)49)45-43-24-14-20(63(53,54)55)4-8-26(24)47/h1-14,46-49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,37,38,39,40,41)
InChIKey
IIRYDTQNXJMHPN-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.9912 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.99848 253.2
[M+Na]+ 1011.9804 262.2
[M+NH4]+ 1007.0250 259.6
[M+K]+ 1027.9544 261.1
[M-H]- 987.98392 255.1
[M+Na-2H]- 1009.9659 281.1
[M]+ 988.99065 258.1
[M]- 988.99175 258.1
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.