CID 77078466

4-(n-boc-amino)-1,6-heptanedioic acid

Structural Information

Molecular Formula
C12H21NO6
SMILES
CC(C)(C)OC(=O)NC(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C12H21NO6/c1-12(2,3)19-11(18)13-8(4-6-9(14)15)5-7-10(16)17/h8H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)
InChIKey
CVMSTDAWIAVWJN-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

275.1369 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14418 163.4
[M+Na]+ 298.12612 166.6
[M-H]- 274.12962 160.3
[M+NH4]+ 293.17072 177.6
[M+K]+ 314.10006 167.0
[M+H-H2O]+ 258.13416 158.1
[M+HCOO]- 320.13510 179.8
[M+CH3COO]- 334.15075 196.6
[M+Na-2H]- 296.11157 162.9
[M]+ 275.13635 165.6
[M]- 275.13745 165.6
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