CID 101555810

1228361-25-8

Structural Information

Molecular Formula
C35H34Cl4N10O17S5
SMILES
C1=CC(=C(C=C1N=NC2=C(C=C(C(=C2)OCCCS(=O)(=O)O)NC3=NC(=NC(=N3)NCCS(=O)(=O)O)NC4=CC(=C(C=C4OCCCS(=O)(=O)O)N=NC5=CC(=C(C=C5)Cl)S(=O)(=O)O)Cl)Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C35H34Cl4N10O17S5/c36-21-5-3-19(13-31(21)70(59,60)61)46-48-25-17-29(65-8-1-10-67(50,51)52)27(15-23(25)38)41-34-43-33(40-7-12-69(56,57)58)44-35(45-34)42-28-16-24(39)26(18-30(28)66-9-2-11-68(53,54)55)49-47-20-4-6-22(37)32(14-20)71(62,63)64/h3-6,13-18H,1-2,7-12H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H3,40,41,42,43,44,45)
InChIKey
UDWBCVPNOZYGOH-UHFFFAOYSA-N
Compound name
2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1165.9462 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1166.9535 252.6
[M+Na]+ 1188.9354 266.1
[M-H]- 1164.9389 255.7
[M+NH4]+ 1183.9800 258.8
[M+K]+ 1204.9094 251.1
[M+H-H2O]+ 1148.9435 243.0
[M+HCOO]- 1210.9444 259.8
[M+CH3COO]- 1224.9601 262.4
[M+Na-2H]- 1186.9209 276.5
[M]+ 1165.9457 286.5
[M]- 1165.9467 286.5
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

patents stripe