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]+ 366.22748 191.3
[M+Na]+ 388.20942 192.3
[M-H]- 364.21292 192.1
[M+NH4]+ 383.25402 202.3
[M+K]+ 404.18336 191.9
[M+H-H2O]+ 348.21746 184.0
[M+HCOO]- 410.21840 206.7
[M+CH3COO]- 424.23405 217.3
[M+Na-2H]- 386.19487 188.7
[M]+ 365.21965 194.4
[M]- 365.22075 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.