CID 506648

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[(3,4-difluorophenyl)methoxy]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C31H40F2N6O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)OCC3=CC(=C(C=C3)F)F
InChI
InChI=1S/C31H40F2N6O6/c1-6-20(15-40)36-29(42)25-12-21(45-16-19-7-8-22(32)23(33)11-19)14-39(25)31(44)27(18(4)5)38-30(43)26(17(2)3)37-28(41)24-13-34-9-10-35-24/h7-11,13,15,17-18,20-21,25-27H,6,12,14,16H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)/t20-,21+,25-,26-,27-/m0/s1
InChIKey
MAHIHADVCOMWSC-KNRVSPILSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[(3,4-difluorophenyl)methoxy]-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.2977 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.30498 244.8
[M+Na]+ 653.28692 241.7
[M-H]- 629.29042 247.2
[M+NH4]+ 648.33152 241.7
[M+K]+ 669.26086 241.0
[M+H-H2O]+ 613.29496 232.3
[M+HCOO]- 675.29590 253.3
[M+CH3COO]- 689.31155 275.8
[M+Na-2H]- 651.27237 233.4
[M]+ 630.29715 243.8
[M]- 630.29825 243.8
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.