CID 2761702

270596-47-9

Structural Information

Molecular Formula
C11H17NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC#C)CC(=O)O
InChI
InChI=1S/C11H17NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey
QZRLAJLEZVWLOV-QMMMGPOBSA-N
Compound name
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

227.11575 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.12303 150.9
[M+Na]+ 250.10497 157.0
[M+NH4]+ 245.14957 151.9
[M+K]+ 266.07891 152.2
[M-H]- 226.10847 139.6
[M+Na-2H]- 248.09042 148.4
[M]+ 227.11520 147.3
[M]- 227.11630 147.3
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