CID 169631

34759-29-0

Structural Information

Molecular Formula
C35H26Cl2N14O16S5
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC(=C(C=C5)N=NC6=CC7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Cl
InChI
InChI=1S/C35H26Cl2N14O16S5/c36-29-44-32(39-16-2-1-3-19(10-16)68(53,54)55)48-33(45-29)41-18-5-7-26(70(59,60)61)24(12-18)43-35-47-30(37)46-34(49-35)40-17-4-6-22(23(11-17)42-31(38)52)50-51-25-14-21-15(9-28(25)72(65,66)67)8-20(69(56,57)58)13-27(21)71(62,63)64/h1-14H,(H3,38,42,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,39,41,44,45,48)(H2,40,43,46,47,49)
InChIKey
VEQOVHJGGPXRTE-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-chloro-6-[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1127.9631 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1128.9704 249.6
[M+Na]+ 1150.9523 259.5
[M+NH4]+ 1145.9969 257.0
[M+K]+ 1166.9263 258.0
[M-H]- 1126.9558 252.8
[M+Na-2H]- 1148.9378 277.5
[M]+ 1127.9626 255.5
[M]- 1127.9636 255.5
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.