CID 165360424

Dtxsid801338686

Structural Information

Molecular Formula
C31H24ClN7O20S6
SMILES
C1=CC2=C(C=C(C(=C2C(=C1)S(=O)(=O)O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)CCOS(=O)(=O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C31H24ClN7O20S6/c32-29-35-30(33-15-4-6-16(7-5-15)60(42,43)9-8-59-65(56,57)58)37-31(36-29)34-19-12-17(61(44,45)46)10-14-11-23(64(53,54)55)26(28(41)24(14)19)39-38-20-13-22(63(50,51)52)18-2-1-3-21(62(47,48)49)25(18)27(20)40/h1-7,10-13,40-41H,8-9H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,33,34,35,36,37)
InChIKey
HSHJPHIRVGARSQ-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.9089 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.9162 258.0
[M+Na]+ 1063.8981 273.1
[M-H]- 1039.9016 261.5
[M+NH4]+ 1058.9427 264.7
[M+K]+ 1079.8721 256.3
[M+H-H2O]+ 1023.9062 249.6
[M+HCOO]- 1085.9071 265.7
[M+CH3COO]- 1099.9228 268.2
[M+Na-2H]- 1061.8836 273.8
[M]+ 1040.9084 293.2
[M]- 1040.9094 293.2
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.