CID 27678

24231-46-7

Structural Information

Molecular Formula
C40H40N12O8S2
SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N7CCOCC7)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=CC=C8
InChI
InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)
InChIKey
YGUMVDWOQQJBGA-UHFFFAOYSA-N
Compound name
5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

13
References

13863
Patents

880.25336 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.26064 254.4
[M+Na]+ 903.24258 263.6
[M-H]- 879.24608 245.4
[M+NH4]+ 898.28718 256.0
[M+K]+ 919.21652 247.9
[M+H-H2O]+ 863.25062 236.4
[M+HCOO]- 925.25156 257.0
[M+CH3COO]- 939.26721 260.0
[M+Na-2H]- 901.22803 263.3
[M]+ 880.25281 286.9
[M]- 880.25391 286.9
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.