CID 15954237

Cyclobutyl (e,4s)-4-[[3-(3,4-difluorophenyl)-2-[3-[(5-methylisoxazole-3-carbonyl)amino]-2-oxo-1-pyridyl]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

Structural Information

Molecular Formula
C32H33F2N5O7
SMILES
CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC3=CC(=C(C=C3)F)F)C(=O)N[C@@H](CC4CCNC4=O)/C=C/C(=O)OC5CCC5
InChI
InChI=1S/C32H33F2N5O7/c1-18-14-26(38-46-18)30(42)37-25-6-3-13-39(32(25)44)27(16-19-7-9-23(33)24(34)15-19)31(43)36-21(17-20-11-12-35-29(20)41)8-10-28(40)45-22-4-2-5-22/h3,6-10,13-15,20-22,27H,2,4-5,11-12,16-17H2,1H3,(H,35,41)(H,36,43)(H,37,42)/b10-8+/t20?,21-,27?/m1/s1
InChIKey
OHNPPKFXOODAHR-XOZAVRSQSA-N
Compound name
cyclobutyl (E,4S)-4-[[3-(3,4-difluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.2348 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.24208 250.1
[M+Na]+ 660.22402 246.5
[M-H]- 636.22752 257.6
[M+NH4]+ 655.26862 239.8
[M+K]+ 676.19796 247.4
[M+H-H2O]+ 620.23206 230.9
[M+HCOO]- 682.23300 257.8
[M+CH3COO]- 696.24865 268.3
[M+Na-2H]- 658.20947 237.4
[M]+ 637.23425 255.5
[M]- 637.23535 255.5
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.