CID 136170935

155522-06-8

Structural Information

Molecular Formula
C29H21ClN8O13S4
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=C(C=C6)S(=O)(=O)O)N)Cl)O
InChI
InChI=1S/C29H21ClN8O13S4/c30-27-34-28(32-15-6-8-21(18(31)11-15)53(43,44)45)36-29(35-27)33-20-12-16(52(40,41)42)9-14-10-22(54(46,47)48)24(25(39)23(14)20)38-37-19-7-5-13-3-1-2-4-17(13)26(19)55(49,50)51/h1-12,39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36)
InChIKey
AGPHXFPZDZCEFN-UHFFFAOYSA-N
Compound name
5-[[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

851.9799 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.98718 251.8
[M+Na]+ 874.96912 266.4
[M-H]- 850.97262 252.7
[M+NH4]+ 870.01372 258.0
[M+K]+ 890.94306 251.0
[M+H-H2O]+ 834.97716 239.0
[M+HCOO]- 896.97810 259.2
[M+CH3COO]- 910.99375 262.1
[M+Na-2H]- 872.95457 269.1
[M]+ 851.97935 291.5
[M]- 851.98045 291.5
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