CID 135403832

139987-54-5

Structural Information

Molecular Formula
C27H24N4O6
SMILES
CC1=NC2=C(C3=C(C=CC(=C3)CNC4=CC5=C(C=C4)C(=O)N(C5)[C@@H](CCC(=O)O)C(=O)O)C=C2)C(=O)N1
InChI
InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
InChIKey
BRVFNEZMTRVUGW-QFIPXVFZSA-N
Compound name
(2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

37
References

567
Patents

500.1696 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.17688 218.6
[M+Na]+ 523.15882 230.5
[M+NH4]+ 518.20342 221.4
[M+K]+ 539.13276 227.6
[M-H]- 499.16232 219.4
[M+Na-2H]- 521.14427 220.1
[M]+ 500.16905 220.0
[M]- 500.17015 220.0
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