CID 16131213

72906-25-3

Structural Information

Molecular Formula
C51H42Cl2N16O16S4
SMILES
CC1=CC(=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=C(C=C(C(=C3)NC(=O)C)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O)OC)NC6=NC(=NC(=N6)Cl)NC7=C(C=C(C(=C7)NC(=O)C)N=NC8=CC9=C(C=CC=C9S(=O)(=O)O)C(=C8)S(=O)(=O)O)OC
InChI
InChI=1S/C51H42Cl2N16O16S4/c1-23-12-13-32(56-48-60-46(52)62-50(64-48)58-38-19-34(54-24(2)70)36(21-40(38)84-4)68-66-26-15-30-28(44(17-26)88(78,79)80)8-6-10-42(30)86(72,73)74)33(14-23)57-49-61-47(53)63-51(65-49)59-39-20-35(55-25(3)71)37(22-41(39)85-5)69-67-27-16-31-29(45(18-27)89(81,82)83)9-7-11-43(31)87(75,76)77/h6-22H,1-5H3,(H,54,70)(H,55,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,58,60,62,64)(H2,57,59,61,63,65)
InChIKey
PBZJCNDKPWVZQT-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-[2-[[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1332.1224 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1333.1297 284.6
[M+Na]+ 1355.1116 294.9
[M+NH4]+ 1350.1562 293.0
[M+K]+ 1371.0856 292.5
[M-H]- 1331.1151 289.9
[M+Na-2H]- 1353.0971 313.6
[M]+ 1332.1219 292.0
[M]- 1332.1229 292.0
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.