CID 204886

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

Structural Information

Molecular Formula
C27H43NO5
SMILES
CC(C)N(CC1C2CCC(C1OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)(C2(C)C)C)C(C)C
InChI
InChI=1S/C27H43NO5/c1-16(2)28(17(3)4)15-19-20-11-12-27(7,26(20,5)6)24(19)33-25(29)18-13-21(30-8)23(32-10)22(14-18)31-9/h13-14,16-17,19-20,24H,11-12,15H2,1-10H3
InChIKey
QOVFQNMYNJGROB-UHFFFAOYSA-N
Compound name
[3-[[di(propan-2-yl)amino]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

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.32140 212.9
[M+Na]+ 484.30334 217.5
[M-H]- 460.30684 219.8
[M+NH4]+ 479.34794 231.5
[M+K]+ 500.27728 217.0
[M+H-H2O]+ 444.31138 209.0
[M+HCOO]- 506.31232 228.9
[M+CH3COO]- 520.32797 245.9
[M+Na-2H]- 482.28879 207.0
[M]+ 461.31357 222.6
[M]- 461.31467 222.6
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.