CID 484223

(1s,3s,5s)-n-[(2s,3s)-3-(benzyloxycarbonyl-lasparaginyl)amino-2-hydroxy-4-phenylbutanoyl]-2-azabicyclo[3.3.0]octane-3-n'-t-butylcarboxamide

Structural Information

Molecular Formula
C34H45N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C34H45N5O7/c1-34(2,3)38-31(43)27-18-23-15-10-16-26(23)39(27)32(44)29(41)24(17-21-11-6-4-7-12-21)36-30(42)25(19-28(35)40)37-33(45)46-20-22-13-8-5-9-14-22/h4-9,11-14,23-27,29,41H,10,15-20H2,1-3H3,(H2,35,40)(H,36,42)(H,37,45)(H,38,43)/t23-,24-,25-,26-,27-,29-/m0/s1
InChIKey
YCNWSJOVKIRFEZ-TXHOTXIUSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.3319 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.33918 243.6
[M+Na]+ 658.32112 235.6
[M-H]- 634.32462 248.9
[M+NH4]+ 653.36572 243.8
[M+K]+ 674.29506 237.3
[M+H-H2O]+ 618.32916 235.5
[M+HCOO]- 680.33010 253.0
[M+CH3COO]- 694.34575 273.3
[M+Na-2H]- 656.30657 235.7
[M]+ 635.33135 239.9
[M]- 635.33245 239.9
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.