CID 11724381

Dehydrosenecionine

Structural Information

Molecular Formula
C18H23NO5
SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C
InChI
InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,7,11,14,22H,6,8-10H2,1-3H3/b12-4-/t11-,14-,18-/m1/s1
InChIKey
UFHUKMOBKQSATC-LVXQNXKVSA-N
Compound name
(1R,4Z,6R,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

333.15762 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.164896 172.9
[M+Na]+ 356.146838 181.2
[M-H]- 332.150344 174.8
[M+NH4]+ 351.191443 187.9
[M+K]+ 372.120778 180.2
[M+H-H2O]+ 316.154880 172.8
[M+HCOO]- 378.155821 185.3
[M+CH3COO]- 392.171471 203.1
[M+Na-2H]- 354.132286 172.0
[M]+ 333.15707142 172.0
[M]- 333.15816858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.