CID 506755

N-[(1s)-2-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[(1s)-1-formylpropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]pyrazine-2-carboxamide

Structural Information

Molecular Formula
C41H46N6O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)C4=NC=CN=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C41H46N6O6/c1-4-32(25-48)44-40(51)36-22-33(53-26-29-11-7-5-8-12-29)24-47(36)41(52)37(27(2)3)46-38(49)34(45-39(50)35-23-42-19-20-43-35)21-28-15-17-31(18-16-28)30-13-9-6-10-14-30/h5-20,23,25,27,32-34,36-37H,4,21-22,24,26H2,1-3H3,(H,44,51)(H,45,50)(H,46,49)/t32-,33+,34-,36-,37-/m0/s1
InChIKey
GRDMPIKPWXKJCL-CVXAHBFTSA-N
Compound name
N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.3479 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.35518 260.3
[M+Na]+ 741.33712 252.8
[M-H]- 717.34062 269.5
[M+NH4]+ 736.38172 251.5
[M+K]+ 757.31106 251.1
[M+H-H2O]+ 701.34516 246.0
[M+HCOO]- 763.34610 270.0
[M+CH3COO]- 777.36175 288.0
[M+Na-2H]- 739.32257 252.7
[M]+ 718.34735 258.8
[M]- 718.34845 258.8
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.