CID 6451077

Eurecurvin

Structural Information

Molecular Formula
C22H30O8
SMILES
CC[C@H](C)C(=O)O[C@H]1/C=C(\[C@H](C[C@H](/C(=C\[C@H]2[C@H]1C(=C)C(=O)O2)/CO)OC(=O)C)O)/C
InChI
InChI=1S/C22H30O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h7-8,11,16-20,23,25H,4,6,9-10H2,1-3,5H3/b12-7-,15-8-/t11-,16-,17+,18-,19-,20-/m0/s1
InChIKey
YZCAXCLLBWHFLS-YRVMEAFRSA-N
Compound name
[(3aS,4S,5Z,7S,9R,10Z,11aS)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.19406 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20134 194.0
[M+Na]+ 445.18328 199.3
[M-H]- 421.18678 194.0
[M+NH4]+ 440.22788 202.4
[M+K]+ 461.15722 199.0
[M+H-H2O]+ 405.19132 192.8
[M+HCOO]- 467.19226 205.4
[M+CH3COO]- 481.20791 222.5
[M+Na-2H]- 443.16873 186.8
[M]+ 422.19351 196.0
[M]- 422.19461 196.0
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.