CID 131751132

Neotussilagolactone

Structural Information

Molecular Formula
C21H28O4
SMILES
CC/C(=C/C(=O)OC1C=C(C\2C(C1=C)COC(=O)/C2=C\C)C(C)C)/C
InChI
InChI=1S/C21H28O4/c1-7-13(5)9-19(22)25-18-10-16(12(3)4)20-15(8-2)21(23)24-11-17(20)14(18)6/h8-10,12,17-18,20H,6-7,11H2,1-5H3/b13-9+,15-8-
InChIKey
DGIQURYKMOLFSK-VERMXVBFSA-N
Compound name
[(4Z)-4-ethylidene-8-methylidene-3-oxo-5-propan-2-yl-1,4a,7,8a-tetrahydroisochromen-7-yl] (E)-3-methylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

344.19876 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.206036 181.6
[M+Na]+ 367.187978 186.6
[M-H]- 343.191484 185.6
[M+NH4]+ 362.232583 195.2
[M+K]+ 383.161918 183.8
[M+H-H2O]+ 327.196020 175.6
[M+HCOO]- 389.196961 194.1
[M+CH3COO]- 403.212611 217.7
[M+Na-2H]- 365.173426 177.3
[M]+ 344.19821142 181.7
[M]- 344.19930858 181.7
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