CID 42608241

Chebi:173297

Structural Information

Molecular Formula
C32H40O10
SMILES
C[C@H]1CC2(C(=O)[C@@H](/C=C/C(C(=O)C(CC(=C)[C@@H]([C@]2([C@H]1OC3=CC=CC=C3)O)OC(=O)C)OC(=O)C)(C)C)C)OC(=O)C
InChI
InChI=1S/C32H40O10/c1-18-14-15-30(7,8)27(37)25(39-21(4)33)16-19(2)28(40-22(5)34)32(38)29(41-24-12-10-9-11-13-24)20(3)17-31(32,26(18)36)42-23(6)35/h9-15,18,20,25,28-29,38H,2,16-17H2,1,3-8H3/b15-14+/t18-,20+,25?,28+,29+,31?,32-/m1/s1
InChIKey
MTGQAODUFPLLOP-IAXITCCYSA-N
Compound name
[(1S,2S,5R,6E,13S,13aS)-3a,13-diacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenoxy-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.26215 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.26943 222.7
[M+Na]+ 607.25137 228.2
[M-H]- 583.25487 226.7
[M+NH4]+ 602.29597 231.7
[M+K]+ 623.22531 228.6
[M+H-H2O]+ 567.25941 222.9
[M+HCOO]- 629.26035 232.5
[M+CH3COO]- 643.27600 251.7
[M+Na-2H]- 605.23682 217.1
[M]+ 584.26160 226.8
[M]- 584.26270 226.8
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.