CID 3066319

109984-82-9

Structural Information

Molecular Formula
C16H26O7
SMILES
CCCC(=O)O[C@H]1[C@H](OC2C1OC(O2)(C)C)[C@H]3COC(O3)(C)C
InChI
InChI=1S/C16H26O7/c1-6-7-10(17)19-12-11(9-8-18-15(2,3)21-9)20-14-13(12)22-16(4,5)23-14/h9,11-14H,6-8H2,1-5H3/t9-,11-,12+,13?,14?/m1/s1
InChIKey
NJJNAEMZQBLYRV-KSDCKGNFSA-N
Compound name
[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.16785 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.17513 172.0
[M+Na]+ 353.15707 178.9
[M-H]- 329.16057 182.2
[M+NH4]+ 348.20167 189.4
[M+K]+ 369.13101 183.2
[M+H-H2O]+ 313.16511 173.0
[M+HCOO]- 375.16605 185.8
[M+CH3COO]- 389.18170 208.2
[M+Na-2H]- 351.14252 173.9
[M]+ 330.16730 179.8
[M]- 330.16840 179.8
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.