CID 451725

127749-96-6

Structural Information

Molecular Formula
C34H42N4O6
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=CC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C34H42N4O6/c1-34(2,3)44-33(43)28-14-9-17-38(28)21-29(39)26(18-22-10-5-4-6-11-22)36-32(42)27(20-30(35)40)37-31(41)25-16-15-23-12-7-8-13-24(23)19-25/h4-8,10-13,15-16,19,26-29,39H,9,14,17-18,20-21H2,1-3H3,(H2,35,40)(H,36,42)(H,37,41)/t26-,27-,28-,29+/m0/s1
InChIKey
KOLLFWOTBZCTDF-XFTNXAEASA-N
Compound name
tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

72
Patents

602.3104 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.31768 240.4
[M+Na]+ 625.29962 234.8
[M-H]- 601.30312 245.3
[M+NH4]+ 620.34422 240.3
[M+K]+ 641.27356 234.1
[M+H-H2O]+ 585.30766 230.6
[M+HCOO]- 647.30860 249.7
[M+CH3COO]- 661.32425 266.7
[M+Na-2H]- 623.28507 234.4
[M]+ 602.30985 237.6
[M]- 602.31095 237.6
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