CID 506770

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

Structural Information

Molecular Formula
C28H36N4O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)NC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C28H36N4O5/c1-4-21(17-33)29-26(34)24-15-23(37-18-20-11-7-5-8-12-20)16-32(24)27(35)25(19(2)3)31-28(36)30-22-13-9-6-10-14-22/h5-14,17,19,21,23-25H,4,15-16,18H2,1-3H3,(H,29,34)(H2,30,31,36)/t21-,23+,24-,25-/m0/s1
InChIKey
BAAKAPHWVSIFFA-VHXCZSFDSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-(phenylcarbamoylamino)butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.2686 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.27588 223.8
[M+Na]+ 531.25782 220.9
[M-H]- 507.26132 230.4
[M+NH4]+ 526.30242 228.1
[M+K]+ 547.23176 219.2
[M+H-H2O]+ 491.26586 212.9
[M+HCOO]- 553.26680 240.2
[M+CH3COO]- 567.28245 250.5
[M+Na-2H]- 529.24327 217.2
[M]+ 508.26805 222.6
[M]- 508.26915 222.6
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.