CID 16105711

(3s)-6-{[(benzyloxy)carbonyl]amino}-3-{[(tert-butoxy)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

16
Patents

380.19473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.202006 191.8
[M+Na]+ 403.183948 192.6
[M-H]- 379.187454 192.6
[M+NH4]+ 398.228553 201.7
[M+K]+ 419.157888 192.2
[M+H-H2O]+ 363.191990 183.8
[M+HCOO]- 425.192931 209.9
[M+CH3COO]- 439.208581 219.5
[M+Na-2H]- 401.169396 191.6
[M]+ 380.19418142 194.9
[M]- 380.19527858 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