CID 15954228

(e)-(s)-4-[(s)-3-(3,4-difluorophenyl)-2-(3-{[1-(5-methyl-isoxazol-3-yl)-methanoyl]-amino}-2-oxo-2h-pyridin-1-yl)-propanoylamino]-5-((s)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid cyclohexyl ester

Structural Information

Molecular Formula
C34H37F2N5O7
SMILES
CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)[C@@H](CC3=CC(=C(C=C3)F)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)/C=C/C(=O)OC5CCCCC5
InChI
InChI=1S/C34H37F2N5O7/c1-20-16-28(40-48-20)32(44)39-27-8-5-15-41(34(27)46)29(18-21-9-11-25(35)26(36)17-21)33(45)38-23(19-22-13-14-37-31(22)43)10-12-30(42)47-24-6-3-2-4-7-24/h5,8-12,15-17,22-24,29H,2-4,6-7,13-14,18-19H2,1H3,(H,37,43)(H,38,45)(H,39,44)/b12-10+/t22-,23+,29-/m0/s1
InChIKey
QSBDBZXLLULSKR-AKWCEWSDSA-N
Compound name
cyclohexyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

665.2661 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.27338 249.7
[M+Na]+ 688.25532 247.1
[M-H]- 664.25882 257.6
[M+NH4]+ 683.29992 244.4
[M+K]+ 704.22926 243.9
[M+H-H2O]+ 648.26336 236.7
[M+HCOO]- 710.26430 256.4
[M+CH3COO]- 724.27995 272.5
[M+Na-2H]- 686.24077 237.7
[M]+ 665.26555 244.6
[M]- 665.26665 244.6
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

patents stripe