CID 471343

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

Structural Information

Molecular Formula
C31H39N3O9
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H39N3O9/c1-31(2,3)43-29(40)24-15-10-16-34(24)28(39)26(37)22(17-20-11-6-4-7-12-20)32-27(38)23(18-25(35)36)33-30(41)42-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,37H,10,15-19H2,1-3H3,(H,32,38)(H,33,41)(H,35,36)/t22-,23-,24-,26-/m0/s1
InChIKey
MLMZPCAFAAJHMF-IGRGDXOOSA-N
Compound name
(3S)-4-[[(2S,3S)-3-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.2686 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.27588 234.9
[M+Na]+ 620.25782 228.7
[M-H]- 596.26132 238.4
[M+NH4]+ 615.30242 233.7
[M+K]+ 636.23176 230.6
[M+H-H2O]+ 580.26586 225.6
[M+HCOO]- 642.26680 243.8
[M+CH3COO]- 656.28245 257.4
[M+Na-2H]- 618.24327 227.6
[M]+ 597.26805 234.5
[M]- 597.26915 234.5
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.