CID 12313091

Nandinine

Structural Information

Molecular Formula
C19H19NO4
SMILES
COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)O
InChI
InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1
InChIKey
PQECCKIOFCWGRJ-HNNXBMFYSA-N
Compound name
(1S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

120
Patents

325.1314 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.138676 171.3
[M+Na]+ 348.120618 179.3
[M-H]- 324.124124 176.7
[M+NH4]+ 343.165223 186.5
[M+K]+ 364.094558 176.5
[M+H-H2O]+ 308.128660 163.5
[M+HCOO]- 370.129601 182.2
[M+CH3COO]- 384.145251 181.6
[M+Na-2H]- 346.106066 176.1
[M]+ 325.13085142 172.0
[M]- 325.13194858 172.0
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