CID 172641397

Coconut acid

Structural Information

Molecular Formula
C19H21NO5
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=CC(=C5C(=O)O)OC)O[C@H]3[C@H](C=C4)O
InChI
InChI=1S/C19H21NO5/c1-20-6-5-19-10-3-4-12(21)17(19)25-14-8-13(24-2)15(18(22)23)9(16(14)19)7-11(10)20/h3-4,8,10-12,17,21H,5-7H2,1-2H3,(H,22,23)/t10-,11+,12-,17-,19-/m0/s1
InChIKey
HUWNVCMNXQFDIO-VBSRLZIISA-N
Compound name
(4R,4aR,7S,7aR,12bS)-7-hydroxy-10-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.14197 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14925 178.1
[M+Na]+ 366.13119 189.0
[M+NH4]+ 361.17579 187.5
[M+K]+ 382.10513 183.8
[M-H]- 342.13469 179.8
[M+Na-2H]- 364.11664 177.3
[M]+ 343.14142 180.2
[M]- 343.14252 180.2
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.