CID 83693

Boc-l-valine

Structural Information

Molecular Formula
C10H19NO4
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKey
SZXBQTSZISFIAO-ZETCQYMHSA-N
Compound name
(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

11525
Patents

217.13141 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.138686 150.4
[M+Na]+ 240.120628 154.9
[M-H]- 216.124134 149.2
[M+NH4]+ 235.165233 168.0
[M+K]+ 256.094568 156.0
[M+H-H2O]+ 200.128670 145.7
[M+HCOO]- 262.129611 168.4
[M+CH3COO]- 276.145261 189.6
[M+Na-2H]- 238.106076 151.1
[M]+ 217.13086142 151.6
[M]- 217.13195858 151.6
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