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 271.2
[M+Na]+ 1150.9523 285.0
[M-H]- 1126.9558 272.0
[M+NH4]+ 1145.9969 276.9
[M+K]+ 1166.9263 269.0
[M+H-H2O]+ 1110.9604 258.6
[M+HCOO]- 1172.9613 277.3
[M+CH3COO]- 1186.9770 279.4
[M+Na-2H]- 1148.9378 289.6
[M]+ 1127.9626 310.7
[M]- 1127.9636 310.7
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.