CID 6538166

24565-13-7

Structural Information

Molecular Formula
C36H36N12O6S2
SMILES
CCNC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)NCC)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6
InChI
InChI=1S/C36H36N12O6S2/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b16-15+
InChIKey
HCPYVPARJNWQLE-FOCLMDBBSA-N
Compound name
5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

318
Patents

796.23224 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.23952 264.2
[M+Na]+ 819.22146 276.1
[M-H]- 795.22496 258.1
[M+NH4]+ 814.26606 267.4
[M+K]+ 835.19540 259.8
[M+H-H2O]+ 779.22950 243.7
[M+HCOO]- 841.23044 268.2
[M+CH3COO]- 855.24609 271.0
[M+Na-2H]- 817.20691 277.2
[M]+ 796.23169 302.5
[M]- 796.23279 302.5
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