CID 171120023

Deltoidin a

Structural Information

Molecular Formula
C19H26O5
SMILES
C/C=C(/C)\C(=O)O[C@@H]1C/C(=C/CC[C@@]2([C@@H](O2)[C@@H]3[C@@H]1CC(=O)O3)C)/C
InChI
InChI=1S/C19H26O5/c1-5-12(3)18(21)22-14-9-11(2)7-6-8-19(4)17(24-19)16-13(14)10-15(20)23-16/h5,7,13-14,16-17H,6,8-10H2,1-4H3/b11-7+,12-5-/t13-,14-,16+,17+,19-/m1/s1
InChIKey
CODMUMKJOKJZTO-DMXBOIKWSA-N
Compound name
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.178 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.18528 172.5
[M+Na]+ 357.16722 180.6
[M-H]- 333.17072 177.0
[M+NH4]+ 352.21182 182.6
[M+K]+ 373.14116 181.0
[M+H-H2O]+ 317.17526 172.3
[M+HCOO]- 379.17620 184.7
[M+CH3COO]- 393.19185 209.4
[M+Na-2H]- 355.15267 172.8
[M]+ 334.17745 176.3
[M]- 334.17855 176.3
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.