CID 471389

(2s)-n-{3-[(2s)-2-(n,n-dimethylcarbamoyl)pyrrolidinyl](1s,2s)-2-hydroxy-3-oxo-1-benzylpropyl}-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanamide

Structural Information

Molecular Formula
C29H37N5O7
SMILES
CN(C)C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C29H37N5O7/c1-33(2)27(38)23-14-9-15-34(23)28(39)25(36)21(16-19-10-5-3-6-11-19)31-26(37)22(17-24(30)35)32-29(40)41-18-20-12-7-4-8-13-20/h3-8,10-13,21-23,25,36H,9,14-18H2,1-2H3,(H2,30,35)(H,31,37)(H,32,40)/t21-,22-,23-,25-/m0/s1
InChIKey
RJXYPSPKMYZHQM-LCXINAFSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.2693 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.27658 231.4
[M+Na]+ 590.25852 225.1
[M-H]- 566.26202 237.2
[M+NH4]+ 585.30312 231.9
[M+K]+ 606.23246 227.2
[M+H-H2O]+ 550.26656 220.7
[M+HCOO]- 612.26750 245.6
[M+CH3COO]- 626.28315 263.0
[M+Na-2H]- 588.24397 222.9
[M]+ 567.26875 228.9
[M]- 567.26985 228.9
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.