CID 136138869

Einecs 279-444-4

Structural Information

Molecular Formula
C34H28Cl2N10O16S5
SMILES
CC1=C(C=C(C=C1)NC2=NC(=NC(=N2)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=CC=CC=C6S(=O)(=O)CCOS(=O)(=O)O)N)O)Cl)Cl
InChI
InChI=1S/C34H28Cl2N10O16S5/c1-16-6-7-18(14-20(16)35)38-33-40-32(36)41-34(42-33)39-19-8-9-24(64(50,51)52)22(15-19)44-46-30-26(66(56,57)58)13-17-12-25(65(53,54)55)29(28(37)27(17)31(30)47)45-43-21-4-2-3-5-23(21)63(48,49)11-10-62-67(59,60)61/h2-9,12-15,47H,10-11,37H2,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,38,39,40,41,42)
InChIKey
AKAVZIFFTRXIFA-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1061.9666 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.9739 244.2
[M+Na]+ 1084.9558 252.8
[M+NH4]+ 1080.0004 250.3
[M+K]+ 1100.9298 251.8
[M-H]- 1060.9593 245.7
[M+Na-2H]- 1082.9413 272.3
[M]+ 1061.9661 248.8
[M]- 1061.9671 248.8
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.