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

0
Patents

344.19876 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 181.6
[M+Na]+ 367.18798 186.6
[M-H]- 343.19148 185.6
[M+NH4]+ 362.23258 195.2
[M+K]+ 383.16192 183.8
[M+H-H2O]+ 327.19602 175.6
[M+HCOO]- 389.19696 194.1
[M+CH3COO]- 403.21261 217.7
[M+Na-2H]- 365.17343 177.3
[M]+ 344.19821 181.7
[M]- 344.19931 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

No patent data available for this compound.