CID 116539

64086-96-0

Structural Information

Molecular Formula
C28H24N6O3
SMILES
CC(C)NC1=NC(=NC(=N1)NC2=C3C(=C(C(=C2)C(=O)C)N)C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C28H24N6O3/c1-14(2)30-27-32-26(16-9-5-4-6-10-16)33-28(34-27)31-20-13-19(15(3)35)23(29)22-21(20)24(36)17-11-7-8-12-18(17)25(22)37/h4-14H,29H2,1-3H3,(H2,30,31,32,33,34)
InChIKey
ZNPYBNNSPKOGPQ-UHFFFAOYSA-N
Compound name
2-acetyl-1-amino-4-[[4-phenyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

492.19098 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.19826 222.4
[M+Na]+ 515.18020 229.2
[M-H]- 491.18370 229.7
[M+NH4]+ 510.22480 225.5
[M+K]+ 531.15414 222.2
[M+H-H2O]+ 475.18824 209.0
[M+HCOO]- 537.18918 237.7
[M+CH3COO]- 551.20483 228.3
[M+Na-2H]- 513.16565 224.4
[M]+ 492.19043 222.0
[M]- 492.19153 222.0
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.