CID 451726

2quincoasnphe(chohch2)pro-otbu

Structural Information

Molecular Formula
C33H41N5O6
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C33H41N5O6/c1-33(2,3)44-32(43)27-14-9-17-38(27)20-28(39)25(18-21-10-5-4-6-11-21)36-31(42)26(19-29(34)40)37-30(41)24-16-15-22-12-7-8-13-23(22)35-24/h4-8,10-13,15-16,25-28,39H,9,14,17-20H2,1-3H3,(H2,34,40)(H,36,42)(H,37,41)/t25-,26-,27-,28+/m0/s1
InChIKey
LSUCVQHOHPYEHY-LAJGZZDBSA-N
Compound name
tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

603.30566 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.31294 238.2
[M+Na]+ 626.29488 233.0
[M-H]- 602.29838 242.3
[M+NH4]+ 621.33948 236.8
[M+K]+ 642.26882 232.3
[M+H-H2O]+ 586.30292 227.9
[M+HCOO]- 648.30386 246.7
[M+CH3COO]- 662.31951 266.4
[M+Na-2H]- 624.28033 233.3
[M]+ 603.30511 235.6
[M]- 603.30621 235.6
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.