CID 471540

(4s)-4-[n-(3-{(2s)-2-[(tert-butyl)oxycarbonyl]pyrrolidinyl}(1s,2s)-2-hydroxy-3-oxo-1-benzylpropyl)carbamoyl]-4-[(phenylmethoxy)carbonylamino]butanoic acid

Structural Information

Molecular Formula
C32H41N3O9
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C32H41N3O9/c1-32(2,3)44-30(41)25-15-10-18-35(25)29(40)27(38)24(19-21-11-6-4-7-12-21)33-28(39)23(16-17-26(36)37)34-31(42)43-20-22-13-8-5-9-14-22/h4-9,11-14,23-25,27,38H,10,15-20H2,1-3H3,(H,33,39)(H,34,42)(H,36,37)/t23-,24-,25-,27-/m0/s1
InChIKey
IKRWBCGVQQFKMT-XLXZRNDBSA-N
Compound name
(4S)-5-[[(2S,3S)-3-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.2843 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.29158 239.0
[M+Na]+ 634.27352 232.4
[M-H]- 610.27702 242.3
[M+NH4]+ 629.31812 237.3
[M+K]+ 650.24746 234.1
[M+H-H2O]+ 594.28156 229.5
[M+HCOO]- 656.28250 247.5
[M+CH3COO]- 670.29815 260.1
[M+Na-2H]- 632.25897 231.3
[M]+ 611.28375 238.9
[M]- 611.28485 238.9
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.