CID 71595624

[hydroxy-dimethyl-[(z)-2-methylbut-2-enoyl]oxy-methylene-oxo-[?]yl] 3-hydroxy-3-methyl-butanoate

Structural Information

Molecular Formula
C25H34O8
SMILES
C/C=C(/C)\C(=O)O[C@H]1C2[C@@H](C([C@H](C3[C@]1([C@@H](C=C3)O)C)C)OC(=O)C2=C)OC(=O)CC(C)(C)O
InChI
InChI=1S/C25H34O8/c1-8-12(2)22(28)33-21-18-14(4)23(29)32-19(20(18)31-17(27)11-24(5,6)30)13(3)15-9-10-16(26)25(15,21)7/h8-10,13,15-16,18-21,26,30H,4,11H2,1-3,5-7H3/b12-8-/t13-,15?,16+,18?,19?,20-,21-,25-/m0/s1
InChIKey
QVTBEIOZGVRBBQ-PTOIOZLWSA-N
Compound name
[(2S,3S,4R,8S,13S)-4-hydroxy-3,8-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-11-oxo-10-oxatricyclo[7.3.1.03,7]tridec-5-en-13-yl] 3-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.22537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.23265 202.9
[M+Na]+ 485.21459 206.3
[M-H]- 461.21809 205.2
[M+NH4]+ 480.25919 214.9
[M+K]+ 501.18853 208.7
[M+H-H2O]+ 445.22263 201.4
[M+HCOO]- 507.22357 208.6
[M+CH3COO]- 521.23922 234.5
[M+Na-2H]- 483.20004 200.1
[M]+ 462.22482 204.1
[M]- 462.22592 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.