CID 25245019

Ga120

Structural Information

Molecular Formula
C19H22O4
SMILES
C[C@]12CC=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O
InChI
InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17+,18+,19-/m1/s1
InChIKey
WKDIZCSRKTURDM-PKZSZHAESA-N
Compound name
(1R,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

314.1518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 172.7
[M+Na]+ 337.14102 180.3
[M-H]- 313.14452 178.1
[M+NH4]+ 332.18562 199.8
[M+K]+ 353.11496 175.1
[M+H-H2O]+ 297.14906 169.7
[M+HCOO]- 359.15000 183.2
[M+CH3COO]- 373.16565 183.4
[M+Na-2H]- 335.12647 172.6
[M]+ 314.15125 170.9
[M]- 314.15235 170.9
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.