CID 546122

7-{[(tert-butoxy)carbonyl]amino}heptanoic acid

Structural Information

Molecular Formula
C12H23NO4
SMILES
CC(C)(C)OC(=O)NCCCCCCC(=O)O
InChI
InChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
HJENAZQPOGVAEK-UHFFFAOYSA-N
Compound name
7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

413
Patents

245.1627 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16998 160.4
[M+Na]+ 268.15192 164.5
[M-H]- 244.15542 158.6
[M+NH4]+ 263.19652 176.9
[M+K]+ 284.12586 163.9
[M+H-H2O]+ 228.15996 155.0
[M+HCOO]- 290.16090 179.6
[M+CH3COO]- 304.17655 193.7
[M+Na-2H]- 266.13737 162.4
[M]+ 245.16215 163.6
[M]- 245.16325 163.6
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