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]+ 309.206036 172.4
[M+Na]+ 331.187978 177.7
[M-H]- 307.191484 173.4
[M+NH4]+ 326.232583 189.4
[M+K]+ 347.161918 174.7
[M+H-H2O]+ 291.196020 167.9
[M+HCOO]- 353.196961 183.9
[M+CH3COO]- 367.212611 206.5
[M+Na-2H]- 329.173426 170.1
[M]+ 308.19821142 170.4
[M]- 308.19930858 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.