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 251.6
[M+Na]+ 722.08652 263.5
[M+NH4]+ 717.13112 252.9
[M+K]+ 738.06046 256.2
[M-H]- 698.09002 257.1
[M+Na-2H]- 720.07197 260.5
[M]+ 699.09675 255.7
[M]- 699.09785 255.7
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

No patent data available for this compound.