CID 171119450

Canangalia d

Structural Information

Molecular Formula
C18H28O7
SMILES
CC(C)([C@@H](CC/C=C/CC/C=C/C(=O)OC)OC(=O)CCC(=O)O)O
InChI
InChI=1S/C18H28O7/c1-18(2,23)14(25-17(22)13-12-15(19)20)10-8-6-4-5-7-9-11-16(21)24-3/h4,6,9,11,14,23H,5,7-8,10,12-13H2,1-3H3,(H,19,20)/b6-4+,11-9+/t14-/m1/s1
InChIKey
ONSPZTHEQCMKTK-NOPIEOOISA-N
Compound name
4-[(3R,6E,10E)-2-hydroxy-12-methoxy-2-methyl-12-oxododeca-6,10-dien-3-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1835 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19078 185.6
[M+Na]+ 379.17272 187.8
[M-H]- 355.17622 184.3
[M+NH4]+ 374.21732 190.2
[M+K]+ 395.14666 186.1
[M+H-H2O]+ 339.18076 179.8
[M+HCOO]- 401.18170 192.9
[M+CH3COO]- 415.19735 208.9
[M+Na-2H]- 377.15817 182.3
[M]+ 356.18295 185.2
[M]- 356.18405 185.2
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.