CID 13458536

N-beta-benzyloxycarbonyl-n-gamma-(t-butyloxycarbonyl)-l-3,4-diaminobutyric acid

Structural Information

Molecular Formula
C17H24N2O6
SMILES
CC(C)(C)OC(=O)NC[C@H](CC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-13(9-14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1
InChIKey
KUMMZCONPFBQTC-ZDUSSCGKSA-N
Compound name
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

352.16342 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17070 182.8
[M+Na]+ 375.15264 184.5
[M-H]- 351.15614 184.0
[M+NH4]+ 370.19724 193.8
[M+K]+ 391.12658 184.5
[M+H-H2O]+ 335.16068 175.2
[M+HCOO]- 397.16162 201.6
[M+CH3COO]- 411.17727 213.6
[M+Na-2H]- 373.13809 183.5
[M]+ 352.16287 185.2
[M]- 352.16397 185.2
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