CID 71450442

Chembl2204621

Structural Information

Molecular Formula
C21H32N2O5
SMILES
CC(C)(C)OC(=O)CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H32N2O5/c1-20(2,3)27-17(24)14-23(7)18(25)16(13-15-11-9-8-10-12-15)22-19(26)28-21(4,5)6/h8-12,16H,13-14H2,1-7H3,(H,22,26)/t16-/m0/s1
InChIKey
IFQIIRLRWAAFNW-INIZCTEOSA-N
Compound name
tert-butyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.2311 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.23838 195.3
[M+Na]+ 415.22032 196.6
[M-H]- 391.22382 199.1
[M+NH4]+ 410.26492 206.5
[M+K]+ 431.19426 198.0
[M+H-H2O]+ 375.22836 187.9
[M+HCOO]- 437.22930 213.2
[M+CH3COO]- 451.24495 228.4
[M+Na-2H]- 413.20577 195.2
[M]+ 392.23055 200.5
[M]- 392.23165 200.5
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.