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 276.3
[M+Na]+ 1011.9804 291.0
[M-H]- 987.98392 278.8
[M+NH4]+ 1007.0250 282.8
[M+K]+ 1027.9544 275.4
[M+H-H2O]+ 971.98846 263.4
[M+HCOO]- 1033.9894 283.3
[M+CH3COO]- 1048.0051 285.6
[M+Na-2H]- 1009.9659 295.9
[M]+ 988.99065 317.0
[M]- 988.99175 317.0
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.