CID 511073

Chembl120209

Structural Information

Molecular Formula
C32H46N4O5
SMILES
CCC[C@@H](C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H46N4O5/c1-8-15-25(28(37)33-22(4)24-18-13-10-14-19-24)34-29(38)26(20-23-16-11-9-12-17-23)35-30(39)27(21(2)3)36-31(40)41-32(5,6)7/h9-14,16-19,21-22,25-27H,8,15,20H2,1-7H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t22-,25-,26-,27-/m0/s1
InChIKey
YKCJYHXFJOLBPR-OXCFDMGDSA-N
Compound name
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.3468 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.35408 242.3
[M+Na]+ 589.33602 236.2
[M-H]- 565.33952 245.9
[M+NH4]+ 584.38062 243.5
[M+K]+ 605.30996 237.1
[M+H-H2O]+ 549.34406 232.1
[M+HCOO]- 611.34500 256.0
[M+CH3COO]- 625.36065 266.8
[M+Na-2H]- 587.32147 234.8
[M]+ 566.34625 242.6
[M]- 566.34735 242.6
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

No patent data available for this compound.