CID 6323185

N-benzyloxycarbonyl-ala-pro-3-amino-4-phenyl-butan-2-ol

Structural Information

Molecular Formula
C26H33N3O5
SMILES
C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
InChIKey
MACLRJNEKXUAJK-YDLSIGKMSA-N
Compound name
benzyl N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.24203 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.24931 213.2
[M+Na]+ 490.23125 210.5
[M-H]- 466.23475 218.4
[M+NH4]+ 485.27585 218.6
[M+K]+ 506.20519 208.7
[M+H-H2O]+ 450.23929 202.9
[M+HCOO]- 512.24023 227.6
[M+CH3COO]- 526.25588 236.6
[M+Na-2H]- 488.21670 207.0
[M]+ 467.24148 210.4
[M]- 467.24258 210.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.