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 250.0
[M+Na]+ 1063.8981 258.6
[M+NH4]+ 1058.9427 255.4
[M+K]+ 1079.8721 258.2
[M-H]- 1039.9016 251.2
[M+Na-2H]- 1061.8836 276.8
[M]+ 1040.9084 253.9
[M]- 1040.9094 253.9
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.