CID 176514881

(diacetoxy-hydroxy-pentamethyl-oxo-[?]yl) (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C29H40O9
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@@H](/C(=C\[C@]23[C@H]([C@H](C[C@]2(O3)C(=O)[C@@H]([C@@H](C4C1C4(C)C)OC(=O)C)C)C)OC(=O)C)/C)O
InChI
InChI=1S/C29H40O9/c1-10-13(2)26(34)37-23-20-19(27(20,8)9)22(35-17(6)30)16(5)24(33)28-12-15(4)25(36-18(7)31)29(28,38-28)11-14(3)21(23)32/h10-11,15-16,19-23,25,32H,12H2,1-9H3/b13-10+,14-11-/t15-,16+,19?,20?,21+,22-,23-,25-,28-,29-/m0/s1
InChIKey
SGHJCMUYYQZTBA-DGCCFSGISA-N
Compound name
[(1R,3R,4R,8S,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2672 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.27448 203.6
[M+Na]+ 555.25642 209.2
[M-H]- 531.25992 208.0
[M+NH4]+ 550.30102 205.3
[M+K]+ 571.23036 211.3
[M+H-H2O]+ 515.26446 209.6
[M+HCOO]- 577.26540 206.8
[M+CH3COO]- 591.28105 248.2
[M+Na-2H]- 553.24187 198.5
[M]+ 532.26665 215.4
[M]- 532.26775 215.4
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.