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 302.5
[M+Na]+ 1355.1116 316.7
[M-H]- 1331.1151 305.3
[M+NH4]+ 1350.1562 308.8
[M+K]+ 1371.0856 299.3
[M+H-H2O]+ 1315.1197 288.6
[M+HCOO]- 1377.1206 308.4
[M+CH3COO]- 1391.1363 309.7
[M+Na-2H]- 1353.0971 326.8
[M]+ 1332.1219 346.9
[M]- 1332.1229 346.9
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.