CID 497442

Chembl112053

Structural Information

Molecular Formula
C27H28F2N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)CN1C(=O)C2=CC=CC=C2C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C27H28F2N4O6/c1-15(2)12-20(25(36)31-19(13-21(28)29)24(35)27(38)39)30-22(34)14-33-26(37)18-11-7-6-10-17(18)23(32-33)16-8-4-3-5-9-16/h3-11,15,19-21H,12-14H2,1-2H3,(H,30,34)(H,31,36)(H,38,39)/t19-,20-/m0/s1
InChIKey
JBJIOGFCYQBBFZ-PMACEKPBSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]pentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.1977 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.20498 223.1
[M+Na]+ 565.18692 223.6
[M-H]- 541.19042 222.9
[M+NH4]+ 560.23152 223.5
[M+K]+ 581.16086 221.3
[M+H-H2O]+ 525.19496 210.9
[M+HCOO]- 587.19590 232.6
[M+CH3COO]- 601.21155 255.4
[M+Na-2H]- 563.17237 217.8
[M]+ 542.19715 222.4
[M]- 542.19825 222.4
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

No patent data available for this compound.