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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.