CID 15954628

2-pentenoic acid, 4-[[(2s)-3-(3,4-difluorophenyl)-2-[3-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-2-oxo-1(2h)-pyridinyl]-1-oxopropyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-, cycloheptyl ester, (2e,4s)-

Structural Information

Molecular Formula
C35H39F2N5O7
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)OC5CCCCCC5
InChI
InChI=1S/C35H39F2N5O7/c1-21-17-29(41-49-21)33(45)40-28-9-6-16-42(35(28)47)30(19-22-10-12-26(36)27(37)18-22)34(46)39-24(20-23-14-15-38-32(23)44)11-13-31(43)48-25-7-4-2-3-5-8-25/h6,9-13,16-18,23-25,30H,2-5,7-8,14-15,19-20H2,1H3,(H,38,44)(H,39,46)(H,40,45)/b13-11+/t23-,24+,30-/m0/s1
InChIKey
RXSDMHXLCSXVNK-XUIACOEUSA-N
Compound name
cycloheptyl (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

679.28174 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.28902 254.2
[M+Na]+ 702.27096 251.2
[M-H]- 678.27446 263.5
[M+NH4]+ 697.31556 249.0
[M+K]+ 718.24490 253.3
[M+H-H2O]+ 662.27900 240.5
[M+HCOO]- 724.27994 260.9
[M+CH3COO]- 738.29559 271.2
[M+Na-2H]- 700.25641 241.9
[M]+ 679.28119 246.9
[M]- 679.28229 246.9
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