CID 442315

Lophophorine

Structural Information

Molecular Formula
C13H17NO3
SMILES
C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3
InChI
InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1
InChIKey
PNFBXEKHLUDPIM-QMMMGPOBSA-N
Compound name
(9S)-4-methoxy-8,9-dimethyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

235.12085 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 151.6
[M+Na]+ 258.110068 160.8
[M-H]- 234.113574 157.1
[M+NH4]+ 253.154673 170.0
[M+K]+ 274.084008 160.4
[M+H-H2O]+ 218.118110 145.6
[M+HCOO]- 280.119051 168.3
[M+CH3COO]- 294.134701 164.7
[M+Na-2H]- 256.095516 156.8
[M]+ 235.12030142 154.5
[M]- 235.12139858 154.5
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