CID 76551304

[(1as,1bs,5s,5as,6s)-6-hydroxy-6-(hydroxymethyl)-2-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1b,5,5a,6a-tetrahydro-1ah-oxireno[3,4]cyclopenta[1,3-d]pyran-5-yl] 3-methylbutanoate

Structural Information

Molecular Formula
C21H32O12
SMILES
CC(C)CC(=O)OC1C2C(C3C(C2(CO)O)O3)C(=CO1)COC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3
InChIKey
CHSDMOZSQFIUGK-UHFFFAOYSA-N
Compound name
[5-hydroxy-5-(hydroxymethyl)-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

476.18936 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.19664 197.5
[M+Na]+ 499.17858 202.2
[M-H]- 475.18208 199.9
[M+NH4]+ 494.22318 199.1
[M+K]+ 515.15252 202.9
[M+H-H2O]+ 459.18662 194.8
[M+HCOO]- 521.18756 198.0
[M+CH3COO]- 535.20321 231.2
[M+Na-2H]- 497.16403 196.4
[M]+ 476.18881 205.9
[M]- 476.18991 205.9
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.