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 265.2
[M+Na]+ 1084.9558 280.0
[M-H]- 1060.9593 268.4
[M+NH4]+ 1080.0004 272.0
[M+K]+ 1100.9298 264.3
[M+H-H2O]+ 1044.9639 254.4
[M+HCOO]- 1106.9648 272.7
[M+CH3COO]- 1120.9805 275.1
[M+Na-2H]- 1082.9413 287.6
[M]+ 1061.9661 304.9
[M]- 1061.9671 304.9
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.