CID 15288273

Chembl2204625

Structural Information

Molecular Formula
C20H30N2O5
SMILES
CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C20H30N2O5/c1-19(2,3)26-17(24)15(12-14-10-8-7-9-11-14)22-16(23)13-21-18(25)27-20(4,5)6/h7-11,15H,12-13H2,1-6H3,(H,21,25)(H,22,23)/t15-/m0/s1
InChIKey
WXXKALDZZVAKHW-HNNXBMFYSA-N
Compound name
tert-butyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

378.21548 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22276 192.0
[M+Na]+ 401.20470 193.6
[M-H]- 377.20820 194.5
[M+NH4]+ 396.24930 203.1
[M+K]+ 417.17864 193.7
[M+H-H2O]+ 361.21274 184.8
[M+HCOO]- 423.21368 209.7
[M+CH3COO]- 437.22933 222.3
[M+Na-2H]- 399.19015 192.9
[M]+ 378.21493 195.5
[M]- 378.21603 195.5
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