CID 3080227

Brn 0038025

Structural Information

Molecular Formula
C16H26O7
SMILES
CCCC(=O)OC[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@H](O1)OC(O3)(C)C)OC(O2)(C)C
InChI
InChI=1S/C16H26O7/c1-6-7-10(17)18-8-9-11-12(21-15(2,3)20-11)13-14(19-9)23-16(4,5)22-13/h9,11-14H,6-8H2,1-5H3/t9-,11-,12+,13-,14-/m1/s1
InChIKey
QCOXYZFUHMUEIC-RGCYKPLRSA-N
Compound name
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 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 172.6
[M+Na]+ 353.15707 180.1
[M+NH4]+ 348.20167 181.1
[M+K]+ 369.13101 178.6
[M-H]- 329.16057 177.8
[M+Na-2H]- 351.14252 170.8
[M]+ 330.16730 175.3
[M]- 330.16840 175.3
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.