CID 471334

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

Structural Information

Molecular Formula
C31H41N5O7
SMILES
CCCCNC(=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/C31H41N5O7/c1-2-3-16-33-29(40)25-15-10-17-36(25)30(41)27(38)23(18-21-11-6-4-7-12-21)34-28(39)24(19-26(32)37)35-31(42)43-20-22-13-8-5-9-14-22/h4-9,11-14,23-25,27,38H,2-3,10,15-20H2,1H3,(H2,32,37)(H,33,40)(H,34,39)(H,35,42)/t23-,24-,25-,27-/m0/s1
InChIKey
NMOIOSQQIQQVOF-XLXZRNDBSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(butylcarbamoyl)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

595.3006 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.30788 238.6
[M+Na]+ 618.28982 231.2
[M-H]- 594.29332 242.6
[M+NH4]+ 613.33442 237.3
[M+K]+ 634.26376 231.7
[M+H-H2O]+ 578.29786 227.5
[M+HCOO]- 640.29880 251.6
[M+CH3COO]- 654.31445 265.8
[M+Na-2H]- 616.27527 230.0
[M]+ 595.30005 235.4
[M]- 595.30115 235.4
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.