CID 21585471

Briantheine w

Structural Information

Molecular Formula
C24H32O6
SMILES
C/C/1=C/[C@H]2C(=C(C(=O)O2)C)C[C@H]3C(=CC[C@@H]([C@@]3([C@H](CC1)OC(=O)C)C)OC(=O)C)C
InChI
InChI=1S/C24H32O6/c1-13-7-9-21(28-16(4)25)24(6)19(14(2)8-10-22(24)29-17(5)26)12-18-15(3)23(27)30-20(18)11-13/h8,11,19-22H,7,9-10,12H2,1-6H3/b13-11-/t19-,20-,21-,22-,24-/m0/s1
InChIKey
ZJOXMWJKQWLNFX-YICAWKJMSA-N
Compound name
[(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.21988 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 195.1
[M+Na]+ 439.20910 202.0
[M-H]- 415.21260 198.4
[M+NH4]+ 434.25370 208.2
[M+K]+ 455.18304 201.3
[M+H-H2O]+ 399.21714 193.7
[M+HCOO]- 461.21808 207.3
[M+CH3COO]- 475.23373 225.6
[M+Na-2H]- 437.19455 191.2
[M]+ 416.21933 197.2
[M]- 416.22043 197.2
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.