CID 11094145

180850-95-7

Structural Information

Molecular Formula
C38H38N14O8S2
SMILES
CNC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)C(=O)NC)NC)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=C(C=C6)C(=O)NC
InChI
InChI=1S/C38H38N14O8S2/c1-39-31(53)23-9-13-25(14-10-23)43-35-47-33(41-3)49-37(51-35)45-27-17-7-21(29(19-27)61(55,56)57)5-6-22-8-18-28(20-30(22)62(58,59)60)46-38-50-34(42-4)48-36(52-38)44-26-15-11-24(12-16-26)32(54)40-2/h5-20H,1-4H3,(H,39,53)(H,40,54)(H,55,56,57)(H,58,59,60)(H3,41,43,45,47,49,51)(H3,42,44,46,48,50,52)/b6-5+
InChIKey
UQZUQMBKJGWVNF-AATRIKPKSA-N
Compound name
5-[[4-(methylamino)-6-[4-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(methylamino)-6-[4-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

882.24384 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.25112 280.8
[M+Na]+ 905.23306 291.0
[M-H]- 881.23656 276.4
[M+NH4]+ 900.27766 284.1
[M+K]+ 921.20700 276.1
[M+H-H2O]+ 865.24110 260.1
[M+HCOO]- 927.24204 284.3
[M+CH3COO]- 941.25769 286.6
[M+Na-2H]- 903.21851 299.2
[M]+ 882.24329 322.3
[M]- 882.24439 322.3
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