CID 12309246

Diplodiatoxin

Structural Information

Molecular Formula
C18H28O4
SMILES
CC1CC(C2C(C1)C=C(C(C2(C)C(=O)CCO)C(=O)O)C)C
InChI
InChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)
InChIKey
SFTQDPVLDKOILY-UHFFFAOYSA-N
Compound name
1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

308.19876 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 172.4
[M+Na]+ 331.18798 177.7
[M-H]- 307.19148 173.4
[M+NH4]+ 326.23258 189.4
[M+K]+ 347.16192 174.7
[M+H-H2O]+ 291.19602 167.9
[M+HCOO]- 353.19696 183.9
[M+CH3COO]- 367.21261 206.5
[M+Na-2H]- 329.17343 170.1
[M]+ 308.19821 170.4
[M]- 308.19931 170.4
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.