CID 156620227

25092-32-4

Structural Information

Molecular Formula
C26H32O7
SMILES
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@H]4[C@@]5([C@H]3CCC6=CC(=O)C=C[C@@]65C)O4)C)OC(O2)(C)C
InChI
InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3/t17-,18-,20+,21-,23-,24-,25+,26+/m0/s1
InChIKey
QMZVJUWCRCSUBK-IMVJAPFGSA-N
Compound name
[2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2148 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22208 203.0
[M+Na]+ 479.20402 212.6
[M+NH4]+ 474.24862 217.0
[M+K]+ 495.17796 204.7
[M-H]- 455.20752 214.7
[M+Na-2H]- 477.18947 207.3
[M]+ 456.21425 209.7
[M]- 456.21535 209.7
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.