CID 135853732

Dtxsid1041554

Structural Information

Molecular Formula
C32H27ClN10O9S3
SMILES
CCN1C(=C(C(=C(C1=O)C(=O)N)C)N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NC4=CC=C(C=C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)O)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C32H27ClN10O9S3/c1-4-43-28(45)22(26(34)44)15(3)23(29(43)46)42-41-20-13-18(10-12-21(20)54(47,48)49)36-32-39-30(33)38-31(40-32)35-17-8-6-16(7-9-17)27-37-19-11-5-14(2)25(24(19)53-27)55(50,51)52/h5-13,46H,4H2,1-3H3,(H2,34,44)(H,47,48,49)(H,50,51,52)(H2,35,36,38,39,40)
InChIKey
HXRVPNGTZCQJFD-UHFFFAOYSA-N
Compound name
2-[4-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxopyridin-3-yl)diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

826.0813 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.08858 252.5
[M+Na]+ 849.07052 267.4
[M-H]- 825.07402 251.5
[M+NH4]+ 844.11512 258.3
[M+K]+ 865.04446 251.9
[M+H-H2O]+ 809.07856 237.2
[M+HCOO]- 871.07950 259.3
[M+CH3COO]- 885.09515 262.3
[M+Na-2H]- 847.05597 266.1
[M]+ 826.08075 294.7
[M]- 826.08185 294.7
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

patents stripe