CID 138013816

2243514-47-6

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC(C)(C)OC(=O)NC1CCCC2=C(C1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-14-6-4-5-11-7-8-12(15(19)20)9-13(11)10-14/h7-9,14H,4-6,10H2,1-3H3,(H,18,21)(H,19,20)
InChIKey
FYFIUYBRPATIEC-UHFFFAOYSA-N
Compound name
6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.16272 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17000 167.2
[M+Na]+ 328.15194 169.9
[M-H]- 304.15544 171.0
[M+NH4]+ 323.19654 181.3
[M+K]+ 344.12588 173.1
[M+H-H2O]+ 288.15998 162.3
[M+HCOO]- 350.16092 182.9
[M+CH3COO]- 364.17657 205.5
[M+Na-2H]- 326.13739 169.7
[M]+ 305.16217 163.6
[M]- 305.16327 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.