CID 4970

Protopine

Structural Information

Molecular Formula
C20H19NO5
SMILES
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
InChI
InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
InChIKey
GPTFURBXHJWNHR-UHFFFAOYSA-N
Compound name
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

181
References

3926
Patents

353.1263 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13358 173.7
[M+Na]+ 376.11552 182.3
[M-H]- 352.11902 179.7
[M+NH4]+ 371.16012 184.9
[M+K]+ 392.08946 183.4
[M+H-H2O]+ 336.12356 172.2
[M+HCOO]- 398.12450 184.7
[M+CH3COO]- 412.14015 184.1
[M+Na-2H]- 374.10097 175.6
[M]+ 353.12575 174.8
[M]- 353.12685 174.8
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