CID 3079327

Brn 6008582

Structural Information

Molecular Formula
C21H34O9
SMILES
CCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC(=O)CCC)OC(=O)CCC
InChI
InChI=1S/C21H34O9/c1-6-9-14(22)25-12-13(26-15(23)10-7-2)17-18(27-16(24)11-8-3)19-20(28-17)30-21(4,5)29-19/h13,17-20H,6-12H2,1-5H3/t13-,17-,18+,19-,20-/m1/s1
InChIKey
AQQOALFKYJWKPJ-DBTZYBQZSA-N
Compound name
[(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.22028 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.22756 202.9
[M+Na]+ 453.20950 205.9
[M-H]- 429.21300 207.7
[M+NH4]+ 448.25410 215.0
[M+K]+ 469.18344 209.4
[M+H-H2O]+ 413.21754 200.1
[M+HCOO]- 475.21848 215.6
[M+CH3COO]- 489.23413 227.7
[M+Na-2H]- 451.19495 199.8
[M]+ 430.21973 214.5
[M]- 430.22083 214.5
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.