CID 506698

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

Structural Information

Molecular Formula
C42H51N6O8P
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=CC=C3)P(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5
InChI
InChI=1S/C42H51N6O8P/c1-6-36(57(53,55-31-18-12-8-13-19-31)56-32-20-14-9-15-21-32)45-40(50)35-24-33(54-27-30-16-10-7-11-17-30)26-48(35)42(52)38(29(4)5)47-41(51)37(28(2)3)46-39(49)34-25-43-22-23-44-34/h7-23,25,28-29,33,35-38H,6,24,26-27H2,1-5H3,(H,45,50)(H,46,49)(H,47,51)/t33-,35+,36-,37+,38+/m1/s1
InChIKey
DENVDURCYLFXDZ-WRDLQXFXSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-diphenoxyphosphorylpropyl]carbamoyl]-4-phenylmethoxypyrrolidin-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

798.3506 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.35788 264.0
[M+Na]+ 821.33982 267.1
[M-H]- 797.34332 271.8
[M+NH4]+ 816.38442 251.9
[M+K]+ 837.31376 255.9
[M+H-H2O]+ 781.34786 248.3
[M+HCOO]- 843.34880 275.8
[M+CH3COO]- 857.36445 300.1
[M+Na-2H]- 819.32527 277.7
[M]+ 798.35005 296.0
[M]- 798.35115 296.0
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.