CID 101300

Dicentrine

Structural Information

Molecular Formula
C20H21NO4
SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3
InChI
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
InChIKey
YJWBWQWUHVXPNC-AWEZNQCLSA-N
Compound name
(12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

190
Patents

339.14706 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 179.0
[M+Na]+ 362.13628 193.7
[M+NH4]+ 357.18088 188.7
[M+K]+ 378.11022 188.1
[M-H]- 338.13978 184.8
[M+Na-2H]- 360.12173 179.6
[M]+ 339.14651 183.0
[M]- 339.14761 183.0
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