CID 10167186

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

Structural Information

Molecular Formula
C28H27F2N5O7
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)O
InChI
InChI=1S/C28H27F2N5O7/c1-15-11-22(34-42-15)26(39)33-21-3-2-10-35(28(21)41)23(13-16-4-6-19(29)20(30)12-16)27(40)32-18(5-7-24(36)37)14-17-8-9-31-25(17)38/h2-7,10-12,17-18,23H,8-9,13-14H2,1H3,(H,31,38)(H,32,40)(H,33,39)(H,36,37)/b7-5+/t17-,18+,23-/m0/s1
InChIKey
CDGLBGGGGXZMCF-UHFRQCOTSA-N
Compound name
(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-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

583.18787 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.19515 231.5
[M+Na]+ 606.17709 232.9
[M-H]- 582.18059 237.0
[M+NH4]+ 601.22169 229.7
[M+K]+ 622.15103 229.5
[M+H-H2O]+ 566.18513 219.8
[M+HCOO]- 628.18607 241.9
[M+CH3COO]- 642.20172 256.9
[M+Na-2H]- 604.16254 222.1
[M]+ 583.18732 229.3
[M]- 583.18842 229.3
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