CID 136247486

147703-64-8

Structural Information

Molecular Formula
C29H26ClN7O8S2
SMILES
CCN(C1=CC=CC=C1C)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5)OC)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C29H26ClN7O8S2/c1-4-37(22-8-6-5-7-16(22)2)29-33-27(30)32-28(34-29)31-18-9-11-20-17(13-18)14-24(47(42,43)44)25(26(20)38)36-35-21-12-10-19(45-3)15-23(21)46(39,40)41/h5-15,38H,4H2,1-3H3,(H,39,40,41)(H,42,43,44)(H,31,32,33,34)
InChIKey
IFRGCVIDHMUZDO-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(N-ethyl-2-methylanilino)-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
1
Annotation Hits

0
References

0
Patents

699.0973 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.10458 249.9
[M+Na]+ 722.08652 254.9
[M-H]- 698.09002 259.1
[M+NH4]+ 717.13112 245.0
[M+K]+ 738.06046 250.6
[M+H-H2O]+ 682.09456 239.1
[M+HCOO]- 744.09550 254.5
[M+CH3COO]- 758.11115 280.7
[M+Na-2H]- 720.07197 259.8
[M]+ 699.09675 259.9
[M]- 699.09785 259.9
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.