CID 15736114

135383-55-0

Structural Information

Molecular Formula
C20H31NO5
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C20H31NO5/c1-6-14(2)18(16(22)12-17(23)26-20(3,4)5)21-19(24)25-13-15-10-8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5H3,(H,21,24)/t14-,16+,18-/m0/s1
InChIKey
AZTSBAWJROLRIQ-LESCRADOSA-N
Compound name
tert-butyl (3R,4S,5S)-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.2202 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.227476 191.3
[M+Na]+ 388.209418 192.3
[M-H]- 364.212924 192.1
[M+NH4]+ 383.254023 202.3
[M+K]+ 404.183358 191.9
[M+H-H2O]+ 348.217460 184.0
[M+HCOO]- 410.218401 206.7
[M+CH3COO]- 424.234051 217.3
[M+Na-2H]- 386.194866 188.7
[M]+ 365.21965142 194.4
[M]- 365.22074858 194.4
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.