CID 160502

Actinodaphnine

Structural Information

Molecular Formula
C18H17NO4
SMILES
COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
InChI
InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1
InChIKey
VYJUHRAQPIBWNV-LBPRGKRZSA-N
Compound name
(12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

65
Patents

311.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.123026 166.8
[M+Na]+ 334.104968 174.8
[M-H]- 310.108474 170.5
[M+NH4]+ 329.149573 182.3
[M+K]+ 350.078908 171.5
[M+H-H2O]+ 294.113010 159.6
[M+HCOO]- 356.113951 176.7
[M+CH3COO]- 370.129601 177.0
[M+Na-2H]- 332.090416 172.4
[M]+ 311.11520142 167.5
[M]- 311.11629858 167.5
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