CID 9899995

(2s)-2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid

Structural Information

Molecular Formula
C14H19NO4
SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C14H19NO4/c1-14(2,3)11(12(16)17)15-13(18)19-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKey
NSVNKQLSGGKNKB-LLVKDONJSA-N
Compound name
(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

507
Patents

265.1314 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 161.8
[M+Na]+ 288.12062 165.9
[M-H]- 264.12412 163.6
[M+NH4]+ 283.16522 177.1
[M+K]+ 304.09456 165.0
[M+H-H2O]+ 248.12866 155.5
[M+HCOO]- 310.12960 181.0
[M+CH3COO]- 324.14525 196.1
[M+Na-2H]- 286.10607 164.4
[M]+ 265.13085 162.6
[M]- 265.13195 162.6
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