CID 145999463

(acetoxymethyl-dihydroxy-tetramethyl-oxo-[?]yl) (2e,4z,6e)-undeca-2,4,6-trienoate

Structural Information

Molecular Formula
C33H44O7
SMILES
CCCC/C=C/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=CC(C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)O)O)C
InChI
InChI=1S/C33H44O7/c1-7-8-9-10-11-12-13-14-15-26(35)40-30-20(2)18-32-21(3)16-25-27(31(25,5)6)24(29(32)37)17-23(19-39-22(4)34)28(36)33(30,32)38/h10-15,17-18,21,24-25,27-28,30,36,38H,7-9,16,19H2,1-6H3/b11-10+,13-12-,15-14+/t21-,24?,25-,27+,28-,30+,32+,33+/m1/s1
InChIKey
OKGDCTKWRQKBTD-CFOMIHJASA-N
Compound name
[(1S,4S,5S,6R,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6E)-undeca-2,4,6-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3087 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.31598 219.4
[M+Na]+ 575.29792 225.8
[M-H]- 551.30142 224.2
[M+NH4]+ 570.34252 228.2
[M+K]+ 591.27186 221.7
[M+H-H2O]+ 535.30596 219.0
[M+HCOO]- 597.30690 225.0
[M+CH3COO]- 611.32255 248.9
[M+Na-2H]- 573.28337 215.6
[M]+ 552.30815 223.8
[M]- 552.30925 223.8
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.