CID 21778842

(2r)-2-(1,2-dihydroxy-2-methylpropyl)-4-[(1r,2s,5s,6r,9r)-2-hydroxy-6-(hydroxymethyl)-2-methyl-7-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]-2h-furan-5-one

Structural Information

Molecular Formula
C20H30O7
SMILES
C[C@@]1(CC[C@@H]([C@H](C(=C)C[C@@H]2[C@H]1O2)CO)C3=C[C@@H](OC3=O)C(C(C)(C)O)O)O
InChI
InChI=1S/C20H30O7/c1-10-7-15-17(26-15)20(4,25)6-5-11(13(10)9-21)12-8-14(27-18(12)23)16(22)19(2,3)24/h8,11,13-17,21-22,24-25H,1,5-7,9H2,2-4H3/t11-,13+,14-,15-,16?,17-,20+/m1/s1
InChIKey
MQIRKBSTEITVIF-APHMRBDOSA-N
Compound name
(2R)-2-(1,2-dihydroxy-2-methylpropyl)-4-[(1R,2S,5S,6R,9R)-2-hydroxy-6-(hydroxymethyl)-2-methyl-7-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.19916 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.20644 205.3
[M+Na]+ 405.18838 205.9
[M-H]- 381.19188 204.9
[M+NH4]+ 400.23298 205.1
[M+K]+ 421.16232 205.9
[M+H-H2O]+ 365.19642 197.6
[M+HCOO]- 427.19736 205.6
[M+CH3COO]- 441.21301 205.9
[M+Na-2H]- 403.17383 206.3
[M]+ 382.19861 205.2
[M]- 382.19971 205.2
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.