CID 135887857

Alpha-cyclopiazonate

Structural Information

Molecular Formula
C20H20N2O3
SMILES
CC(=C1C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O
InChI
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/t12-,16+,17+/m1/s1
InChIKey
CNZIQHGDUXRUJS-DQYPLSBCSA-N
Compound name
(2R,3S,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

0
Patents

336.1474 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.154676 181.2
[M+Na]+ 359.136618 191.9
[M-H]- 335.140124 184.2
[M+NH4]+ 354.181223 203.1
[M+K]+ 375.110558 184.7
[M+H-H2O]+ 319.144660 176.8
[M+HCOO]- 381.145601 193.4
[M+CH3COO]- 395.161251 191.6
[M+Na-2H]- 357.122066 178.4
[M]+ 336.14685142 182.1
[M]- 336.14794858 182.1
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.