CID 145999419

[(1s,4s,5r,6r,10r,12r,14r)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2e,4e)-deca-2,4-dienoate

Structural Information

Molecular Formula
C32H44O7
SMILES
CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=CC2[C@H]3[C@H](C3(C)C)C[C@H]([C@@]4(C2=O)[C@]1([C@H](C(=C4)C)O)O)C)COC(=O)C
InChI
InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23?,24-,26+,27+,29-,31+,32-/m1/s1
InChIKey
JKTMSYUQFQWQFC-CCWDQXJESA-N
Compound name
[(1S,4S,5R,6R,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.3087 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.31598 216.5
[M+Na]+ 563.29792 223.0
[M-H]- 539.30142 221.4
[M+NH4]+ 558.34252 225.6
[M+K]+ 579.27186 219.5
[M+H-H2O]+ 523.30596 216.1
[M+HCOO]- 585.30690 222.2
[M+CH3COO]- 599.32255 247.7
[M+Na-2H]- 561.28337 213.1
[M]+ 540.30815 221.2
[M]- 540.30925 221.2
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.