CID 185623

Parfumine

Structural Information

Molecular Formula
C20H19NO5
SMILES
CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC
InChI
InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1
InChIKey
AHNUBWYOIHCGFN-FQEVSTJZSA-N
Compound name
(1S)-7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

353.1263 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.133576 179.8
[M+Na]+ 376.115518 190.1
[M-H]- 352.119024 187.7
[M+NH4]+ 371.160123 197.4
[M+K]+ 392.089458 187.2
[M+H-H2O]+ 336.123560 173.8
[M+HCOO]- 398.124501 193.1
[M+CH3COO]- 412.140151 191.1
[M+Na-2H]- 374.100966 181.9
[M]+ 353.12575142 182.9
[M]- 353.12684858 182.9
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