CID 10146078

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]-, 1,1-dimethylethyl ester, (2e,4s)-

Structural Information

Molecular Formula
C32H35F2N5O7
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)OC(C)(C)C
InChI
InChI=1S/C32H35F2N5O7/c1-18-14-25(38-46-18)29(42)37-24-6-5-13-39(31(24)44)26(16-19-7-9-22(33)23(34)15-19)30(43)36-21(17-20-11-12-35-28(20)41)8-10-27(40)45-32(2,3)4/h5-10,13-15,20-21,26H,11-12,16-17H2,1-4H3,(H,35,41)(H,36,43)(H,37,42)/b10-8+/t20-,21+,26-/m0/s1
InChIKey
PYZUXHCCXHVUFA-ZITNQKITSA-N
Compound name
tert-butyl (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

0
Patents

639.2504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.25768 247.4
[M+Na]+ 662.23962 247.8
[M-H]- 638.24312 253.8
[M+NH4]+ 657.28422 244.2
[M+K]+ 678.21356 245.4
[M+H-H2O]+ 622.24766 235.9
[M+HCOO]- 684.24860 256.3
[M+CH3COO]- 698.26425 268.8
[M+Na-2H]- 660.22507 238.3
[M]+ 639.24985 247.5
[M]- 639.25095 247.5
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.