CID 108789

59641-46-2

Structural Information

Molecular Formula
C26H20ClN7O11S3
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H20ClN7O11S3/c1-45-16-6-8-19(20(12-16)47(39,40)41)33-34-22-21(48(42,43)44)10-13-9-15(5-7-18(13)23(22)35)29-26-31-24(27)30-25(32-26)28-14-3-2-4-17(11-14)46(36,37)38/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)
InChIKey
SYUMGWWSOBXIMP-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

737.00714 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.01442 223.7
[M+Na]+ 759.99636 231.1
[M+NH4]+ 755.04096 228.1
[M+K]+ 775.97030 229.8
[M-H]- 735.99986 222.3
[M+Na-2H]- 757.98181 247.1
[M]+ 737.00659 226.1
[M]- 737.00769 226.1
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.