CID 99718

13726-67-5

Structural Information

Molecular Formula
C9H15NO6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1
InChIKey
KAJBMCZQVSQJDE-YFKPBYRVSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1335
Patents

233.08994 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09722 149.6
[M+Na]+ 256.07916 154.1
[M-H]- 232.08266 147.0
[M+NH4]+ 251.12376 165.4
[M+K]+ 272.05310 155.1
[M+H-H2O]+ 216.08720 144.8
[M+HCOO]- 278.08814 167.0
[M+CH3COO]- 292.10379 187.7
[M+Na-2H]- 254.06461 150.6
[M]+ 233.08939 150.6
[M]- 233.09049 150.6
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