CID 448357

3-hydroxybenzoylecgonine

Structural Information

Molecular Formula
C16H19NO5
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC(=CC=C3)O)C(=O)O
InChI
InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1
InChIKey
XCJJCRPRQYXLRE-AHLTXXRQSA-N
Compound name
(1R,2R,3S,5S)-3-(3-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

19
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 168.9
[M+Na]+ 328.11552 174.3
[M-H]- 304.11902 170.7
[M+NH4]+ 323.16012 184.3
[M+K]+ 344.08946 171.3
[M+H-H2O]+ 288.12356 162.6
[M+HCOO]- 350.12450 182.0
[M+CH3COO]- 364.14015 200.9
[M+Na-2H]- 326.10097 167.9
[M]+ 305.12575 167.4
[M]- 305.12685 167.4
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