CID 166138

70236-51-0

Structural Information

Molecular Formula
C44H36N10O16S4
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC4=NC(=NC(=N4)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=CC(=C7)S(=O)(=O)O)OC)S(=O)(=O)O)NC8=CC=CC=C8
InChI
InChI=1S/C44H36N10O16S4/c1-22-13-32(37(70-3)21-31(22)51-53-34-19-28(72(60,61)62)15-24-16-29(73(63,64)65)20-35(55)39(24)34)47-44-49-42(45-25-7-5-4-6-8-25)48-43(50-44)46-26-9-11-30-23(14-26)17-38(74(66,67)68)40(41(30)56)54-52-33-18-27(71(57,58)59)10-12-36(33)69-2/h4-21,55-56H,1-3H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H3,45,46,47,48,49,50)
InChIKey
WCUQJAMKDBWCOW-UHFFFAOYSA-N
Compound name
4-[[4-[[4-anilino-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

11
Patents

1088.1194 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.1267 291.1
[M+Na]+ 1111.1086 300.1
[M+NH4]+ 1106.1532 297.7
[M+K]+ 1127.0826 297.3
[M-H]- 1087.1121 293.8
[M+Na-2H]- 1109.0941 318.1
[M]+ 1088.1189 296.6
[M]- 1088.1199 296.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe