CID 19359172

8-({[(tert-butoxy)carbonyl]amino}methyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC(C)(C)OC(=O)NCC1CCCC2=C1C=C(C=C2)C(=O)O
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-13-6-4-5-11-7-8-12(15(19)20)9-14(11)13/h7-9,13H,4-6,10H2,1-3H3,(H,18,21)(H,19,20)
InChIKey
VJSMWHPYTVISHP-UHFFFAOYSA-N
Compound name
8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

305.16272 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17000 171.4
[M+Na]+ 328.15194 175.5
[M-H]- 304.15544 173.7
[M+NH4]+ 323.19654 186.4
[M+K]+ 344.12588 173.4
[M+H-H2O]+ 288.15998 165.2
[M+HCOO]- 350.16092 187.4
[M+CH3COO]- 364.17657 205.2
[M+Na-2H]- 326.13739 174.0
[M]+ 305.16217 170.7
[M]- 305.16327 170.7
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