CID 136029264

148878-22-2

Structural Information

Molecular Formula
C28H24ClN7O13S4
SMILES
CC1=CC(=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=C(C(=C5)C)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H24ClN7O13S4/c1-12-4-5-17(20(6-12)51(41,42)43)30-27-32-26(29)33-28(34-27)31-19-11-16(50(38,39)40)9-15-10-22(53(47,48)49)24(25(37)23(15)19)36-35-18-7-13(2)14(3)8-21(18)52(44,45)46/h4-11,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)
InChIKey
LWZDHUFESVTWHS-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(4-methyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(4,5-dimethyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.00037 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.00765 242.8
[M+Na]+ 851.98959 257.4
[M-H]- 827.99309 243.6
[M+NH4]+ 847.03419 248.8
[M+K]+ 867.96353 240.0
[M+H-H2O]+ 811.99763 230.7
[M+HCOO]- 873.99857 250.2
[M+CH3COO]- 888.01422 253.5
[M+Na-2H]- 849.97504 260.5
[M]+ 828.99982 278.9
[M]- 829.00092 278.9
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.