CID 164512256

Ns00094012

Structural Information

Molecular Formula
C20H26O6
SMILES
CC1=C[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C=C(CO)CO)C(=C)C(=O)O2
InChI
InChI=1S/C20H26O6/c1-12-5-4-6-13(2)8-17-19(14(3)20(24)26-17)16(7-12)25-18(23)9-15(10-21)11-22/h5,8-9,16-17,19,21-22H,3-4,6-7,10-11H2,1-2H3/b12-5+,13-8?/t16-,17-,19-/m1/s1
InChIKey
RMMGFKYHPDHKHL-PWBPVZOFSA-N
Compound name
[(3aR,4R,6E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-hydroxy-3-(hydroxymethyl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.17294 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.180216 182.8
[M+Na]+ 385.162158 188.0
[M-H]- 361.165664 182.4
[M+NH4]+ 380.206763 193.4
[M+K]+ 401.136098 185.9
[M+H-H2O]+ 345.170200 181.2
[M+HCOO]- 407.171141 195.6
[M+CH3COO]- 421.186791 208.2
[M+Na-2H]- 383.147606 178.0
[M]+ 362.17239142 180.8
[M]- 362.17348858 180.8
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.