CID 172657

77093-20-0

Structural Information

Molecular Formula
C26H18ClN7O15S4
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=C(C=C(C=C5)S(=O)(=O)O)C(=O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C26H18ClN7O15S4/c27-24-30-25(28-15-6-5-12(50(38,39)40)9-14(15)23(36)37)32-26(31-24)29-17-10-13(51(41,42)43)7-11-8-19(53(47,48)49)21(22(35)20(11)17)34-33-16-3-1-2-4-18(16)52(44,45)46/h1-10,35H,(H,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,28,29,30,31,32)
InChIKey
NYBKROPZNMIFME-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

830.94324 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.95052 238.4
[M+Na]+ 853.93246 251.5
[M-H]- 829.93596 239.2
[M+NH4]+ 848.97706 243.9
[M+K]+ 869.90640 235.5
[M+H-H2O]+ 813.94050 225.5
[M+HCOO]- 875.94144 245.4
[M+CH3COO]- 889.95709 248.7
[M+Na-2H]- 851.91791 255.6
[M]+ 830.94269 273.4
[M]- 830.94379 273.4
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