CID 506696

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[(3,4-dichlorophenyl)methoxy]-n-[(1r)-1-(diphenoxyphosphinyl)propyl]-, (4r)-

Structural Information

Molecular Formula
C42H49Cl2N6O8P
SMILES
CC[C@H](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)Cl)Cl)P(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5
InChI
InChI=1S/C42H49Cl2N6O8P/c1-6-36(59(55,57-29-13-9-7-10-14-29)58-30-15-11-8-12-16-30)47-40(52)35-22-31(56-25-28-17-18-32(43)33(44)21-28)24-50(35)42(54)38(27(4)5)49-41(53)37(26(2)3)48-39(51)34-23-45-19-20-46-34/h7-21,23,26-27,31,35-38H,6,22,24-25H2,1-5H3,(H,47,52)(H,48,51)(H,49,53)/t31-,35+,36-,37+,38+/m1/s1
InChIKey
VONYJVZONVRPLL-BDZRMBOTSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methoxy]-2-[[(1R)-1-diphenoxyphosphorylpropyl]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

866.27264 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.27992 243.1
[M+Na]+ 889.26186 250.8
[M-H]- 865.26536 246.7
[M+NH4]+ 884.30646 247.4
[M+K]+ 905.23580 237.7
[M+H-H2O]+ 849.26990 253.8
[M+HCOO]- 911.27084 248.8
[M+CH3COO]- 925.28649 307.2
[M+Na-2H]- 887.24731 263.9
[M]+ 866.27209 278.7
[M]- 866.27319 278.7
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.