CID 501782

1nap-o-ch2-co-asn-(2s, 3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C35H49N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C35H49N5O7/c1-35(2,3)39-33(45)27-16-10-18-40(27)34(46)31(43)25(19-22-11-5-4-6-12-22)38-32(44)26(20-29(36)41)37-30(42)21-47-28-17-9-14-23-13-7-8-15-24(23)28/h7-9,13-15,17,22,25-27,31,43H,4-6,10-12,16,18-21H2,1-3H3,(H2,36,41)(H,37,42)(H,38,44)(H,39,45)/t25-,26-,27-,31-/m0/s1
InChIKey
OMPWKFNJLOPAEL-QEETYVBOSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-3-hydroxy-4-oxobutan-2-yl]-2-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.3632 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.37048 244.4
[M+Na]+ 674.35242 234.6
[M-H]- 650.35592 247.7
[M+NH4]+ 669.39702 241.7
[M+K]+ 690.32636 236.1
[M+H-H2O]+ 634.36046 235.3
[M+HCOO]- 696.36140 249.8
[M+CH3COO]- 710.37705 278.3
[M+Na-2H]- 672.33787 236.6
[M]+ 651.36265 237.5
[M]- 651.36375 237.5
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.