CID 7010555

(2s)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylpentanoic acid

Structural Information

Molecular Formula
C12H23NO4
SMILES
CC(C)C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)/t9-/m0/s1
InChIKey
YXJFAOXATCRIKU-VIFPVBQESA-N
Compound name
(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

592
Patents

245.1627 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.169976 158.2
[M+Na]+ 268.151918 162.2
[M-H]- 244.155424 158.2
[M+NH4]+ 263.196523 175.4
[M+K]+ 284.125858 164.2
[M+H-H2O]+ 228.159960 153.2
[M+HCOO]- 290.160901 176.1
[M+CH3COO]- 304.176551 199.0
[M+Na-2H]- 266.137366 157.4
[M]+ 245.16215142 161.5
[M]- 245.16324858 161.5
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

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