CID 56667780

P-hydroxybenzoylecgonine

Structural Information

Molecular Formula
C16H19NO5
SMILES
CN1C2CCC1C(C(C2)OC(=O)C3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C16H19NO5/c1-17-10-4-7-12(17)14(15(19)20)13(8-10)22-16(21)9-2-5-11(18)6-3-9/h2-3,5-6,10,12-14,18H,4,7-8H2,1H3,(H,19,20)
InChIKey
GFOOTRIURAVHGP-UHFFFAOYSA-N
Compound name
3-(4-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

17
Patents

305.1263 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13358 169.1
[M+Na]+ 328.11552 177.8
[M+NH4]+ 323.16012 175.0
[M+K]+ 344.08946 176.0
[M-H]- 304.11902 168.6
[M+Na-2H]- 326.10097 169.4
[M]+ 305.12575 169.6
[M]- 305.12685 169.6
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