CID 14014492

Schembl29043217

Structural Information

Molecular Formula
C23H26O5
SMILES
CC(=O)OCC(=O)C1=CCC2C1(CC3C4(C2CCC5=CC(=O)C=CC54C)O3)C
InChI
InChI=1S/C23H26O5/c1-13(24)27-12-19(26)18-7-6-16-17-5-4-14-10-15(25)8-9-22(14,3)23(17)20(28-23)11-21(16,18)2/h7-10,16-17,20H,4-6,11-12H2,1-3H3
InChIKey
NYZZIRWUQLDQOR-UHFFFAOYSA-N
Compound name
[2-(2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl)-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

382.178 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.185276 191.1
[M+Na]+ 405.167218 199.8
[M-H]- 381.170724 198.5
[M+NH4]+ 400.211823 207.3
[M+K]+ 421.141158 197.5
[M+H-H2O]+ 365.175260 185.8
[M+HCOO]- 427.176201 199.9
[M+CH3COO]- 441.191851 200.4
[M+Na-2H]- 403.152666 193.5
[M]+ 382.17745142 196.5
[M]- 382.17854858 196.5
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

patents stripe