CID 15954233

Chembl3815034

Structural Information

Molecular Formula
C31H37FN4O7
SMILES
CC1=CC(=NO1)C(=O)N[C@@H](C(C)C)C(=O)C[C@@H](CC2=CC=C(C=C2)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)/C=C/4\CCOC4=O
InChI
InChI=1S/C31H37FN4O7/c1-17(2)27(35-30(40)25-12-18(3)43-36-25)26(37)16-22(13-19-4-6-23(32)7-5-19)29(39)34-24(14-20-8-10-33-28(20)38)15-21-9-11-42-31(21)41/h4-7,12,15,17,20,22,24,27H,8-11,13-14,16H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)/b21-15+/t20-,22+,24-,27-/m0/s1
InChIKey
CALKYRSEXBYKAI-ILGFIILKSA-N
Compound name
N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

596.26465 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.27193 241.9
[M+Na]+ 619.25387 238.2
[M-H]- 595.25737 250.3
[M+NH4]+ 614.29847 241.5
[M+K]+ 635.22781 238.3
[M+H-H2O]+ 579.26191 233.5
[M+HCOO]- 641.26285 250.4
[M+CH3COO]- 655.27850 261.7
[M+Na-2H]- 617.23932 227.7
[M]+ 596.26410 239.8
[M]- 596.26520 239.8
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