CID 506777

(2s,4r)-1-[(2s)-2-[[2-(4-acetamidophenyl)acetyl]amino]-3-methyl-butanoyl]-4-benzyloxy-n-[(1s)-1-formylpropyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C31H40N4O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)CC2=CC=C(C=C2)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C31H40N4O6/c1-5-24(18-36)33-30(39)27-16-26(41-19-23-9-7-6-8-10-23)17-35(27)31(40)29(20(2)3)34-28(38)15-22-11-13-25(14-12-22)32-21(4)37/h6-14,18,20,24,26-27,29H,5,15-17,19H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)/t24-,26+,27-,29-/m0/s1
InChIKey
CAXYELNIKFSJHF-BRRPBMHLSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2948 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.30208 237.3
[M+Na]+ 587.28402 233.7
[M-H]- 563.28752 243.8
[M+NH4]+ 582.32862 239.3
[M+K]+ 603.25796 232.7
[M+H-H2O]+ 547.29206 226.6
[M+HCOO]- 609.29300 252.0
[M+CH3COO]- 623.30865 262.9
[M+Na-2H]- 585.26947 228.1
[M]+ 564.29425 237.7
[M]- 564.29535 237.7
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.