CID 10062713

(2r)-3-methyl-1-phenyl-2-butanyl [(2s)-1-oxo-2-hexanyl]carbamate

Structural Information

Molecular Formula
C18H27NO3
SMILES
CCCC[C@@H](C=O)NC(=O)O[C@H](CC1=CC=CC=C1)C(C)C
InChI
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
InChIKey
ZLZXUNHJWVLGTE-DLBZAZTESA-N
Compound name
[(2R)-3-methyl-1-phenylbutan-2-yl] N-[(2S)-1-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

305.1991 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.20638 178.4
[M+Na]+ 328.18832 180.6
[M-H]- 304.19182 180.5
[M+NH4]+ 323.23292 192.5
[M+K]+ 344.16226 178.9
[M+H-H2O]+ 288.19636 170.6
[M+HCOO]- 350.19730 198.0
[M+CH3COO]- 364.21295 209.7
[M+Na-2H]- 326.17377 177.0
[M]+ 305.19855 181.0
[M]- 305.19965 181.0
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