CID 42607797

Lmpk12140007

Structural Information

Molecular Formula
C23H22O6
SMILES
CC(=O)O[C@H]1[C@H]2[C@H](OC3=C2C4=C(C=C3)C(=O)C[C@H](O4)C5=CC=CC=C5)OC1(C)C
InChI
InChI=1S/C23H22O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-10,17,19,21-22H,11H2,1-3H3/t17-,19-,21-,22+/m0/s1
InChIKey
QLKSLGRVBGVPPG-XODARUQUSA-N
Compound name
[(4S,12R,15S,16S)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),8-trien-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.14163 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14891 190.7
[M+Na]+ 417.13085 199.5
[M-H]- 393.13435 202.3
[M+NH4]+ 412.17545 206.6
[M+K]+ 433.10479 198.9
[M+H-H2O]+ 377.13889 185.8
[M+HCOO]- 439.13983 204.2
[M+CH3COO]- 453.15548 201.9
[M+Na-2H]- 415.11630 191.1
[M]+ 394.14108 196.0
[M]- 394.14218 196.0
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.