CID 506702

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

Structural Information

Molecular Formula
C34H51N6O8P
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)(OCC)OCC
InChI
InChI=1S/C34H51N6O8P/c1-8-28(49(45,47-9-2)48-10-3)37-32(42)27-18-25(46-21-24-14-12-11-13-15-24)20-40(27)34(44)30(23(6)7)39-33(43)29(22(4)5)38-31(41)26-19-35-16-17-36-26/h11-17,19,22-23,25,27-30H,8-10,18,20-21H2,1-7H3,(H,37,42)(H,38,41)(H,39,43)/t25-,27+,28-,29+,30+/m1/s1
InChIKey
BTHNEWDMLGIEQT-JURZQKOZSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-diethoxyphosphorylpropyl]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

702.3506 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.35788 256.3
[M+Na]+ 725.33982 247.9
[M-H]- 701.34332 259.1
[M+NH4]+ 720.38442 259.1
[M+K]+ 741.31376 251.5
[M+H-H2O]+ 685.34786 243.0
[M+HCOO]- 747.34880 244.7
[M+CH3COO]- 761.36445 286.7
[M+Na-2H]- 723.32527 246.1
[M]+ 702.35005 259.7
[M]- 702.35115 259.7
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.