CID 16105711

(3s)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-6-[[(phenylmethoxy)carbonyl]amino]hexanoic acid

Structural Information

Molecular Formula
C19H28N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)CC(=O)O
InChI
InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(12-16(22)23)10-7-11-20-17(24)26-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1
InChIKey
HNHAXXDXQQYOND-HNNXBMFYSA-N
Compound name
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

380.19473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.20201 191.8
[M+Na]+ 403.18395 192.6
[M-H]- 379.18745 192.6
[M+NH4]+ 398.22855 201.7
[M+K]+ 419.15789 192.2
[M+H-H2O]+ 363.19199 183.8
[M+HCOO]- 425.19293 209.9
[M+CH3COO]- 439.20858 219.5
[M+Na-2H]- 401.16940 191.6
[M]+ 380.19418 194.9
[M]- 380.19528 194.9
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

patents stripe