CID 204884

2-bornanol, 3-((dipropylamino)methyl)-, 3,4,5-trimethoxybenzoate (ester), hydrochloride

Structural Information

Molecular Formula
C27H43NO5
SMILES
CCCN(CCC)CC1C2CCC(C1OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)(C2(C)C)C
InChI
InChI=1S/C27H43NO5/c1-9-13-28(14-10-2)17-19-20-11-12-27(5,26(20,3)4)24(19)33-25(29)18-15-21(30-6)23(32-8)22(16-18)31-7/h15-16,19-20,24H,9-14,17H2,1-8H3
InChIKey
OJYVGMGFZKIDCG-UHFFFAOYSA-N
Compound name
[3-[(dipropylamino)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.31412 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.32140 213.5
[M+Na]+ 484.30334 218.7
[M-H]- 460.30684 220.3
[M+NH4]+ 479.34794 232.2
[M+K]+ 500.27728 216.8
[M+H-H2O]+ 444.31138 208.6
[M+HCOO]- 506.31232 231.5
[M+CH3COO]- 520.32797 244.1
[M+Na-2H]- 482.28879 209.6
[M]+ 461.31357 224.3
[M]- 461.31467 224.3
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.