CID 27678

Dtxsid0027777

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

15096
Patents

880.25336 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.260636 254.4
[M+Na]+ 903.242578 263.6
[M-H]- 879.246084 245.4
[M+NH4]+ 898.287183 256.0
[M+K]+ 919.216518 247.9
[M+H-H2O]+ 863.250620 236.4
[M+HCOO]- 925.251561 257.0
[M+CH3COO]- 939.267211 260.0
[M+Na-2H]- 901.228026 263.3
[M]+ 880.25281142 286.9
[M]- 880.25390858 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

literature stripe

Patent stripe

patents stripe