CID 15288274

Chembl2204618

Structural Information

Molecular Formula
C27H36N2O5
SMILES
CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C27H36N2O5/c1-26(2,3)33-24(31)22(18-20-15-11-8-12-16-20)28-23(30)21(17-19-13-9-7-10-14-19)29-25(32)34-27(4,5)6/h7-16,21-22H,17-18H2,1-6H3,(H,28,30)(H,29,32)/t21-,22-/m0/s1
InChIKey
PYBNARQJBYUMLN-VXKWHMMOSA-N
Compound name
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.26242 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.26970 215.5
[M+Na]+ 491.25164 214.6
[M-H]- 467.25514 220.3
[M+NH4]+ 486.29624 222.1
[M+K]+ 507.22558 213.9
[M+H-H2O]+ 451.25968 206.5
[M+HCOO]- 513.26062 231.1
[M+CH3COO]- 527.27627 239.6
[M+Na-2H]- 489.23709 214.7
[M]+ 468.26187 218.2
[M]- 468.26297 218.2
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.