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

literature stripe

Patent stripe

patents stripe