CID 3051359

Brn 4500642

Structural Information

Molecular Formula
C15H22O6
SMILES
CC1(OC[C@@H](O1)[C@@H]2[C@@H](C3C(O2)OC(O3)(C)C)OCC#C)C
InChI
InChI=1S/C15H22O6/c1-6-7-16-11-10(9-8-17-14(2,3)19-9)18-13-12(11)20-15(4,5)21-13/h1,9-13H,7-8H2,2-5H3/t9-,10-,11+,12?,13?/m1/s1
InChIKey
CMSVSPZBOGFNKC-VFPQWFPESA-N
Compound name
(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.14163 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.14891 150.2
[M+Na]+ 321.13085 162.1
[M-H]- 297.13435 157.7
[M+NH4]+ 316.17545 167.1
[M+K]+ 337.10479 160.6
[M+H-H2O]+ 281.13889 143.8
[M+HCOO]- 343.13983 160.9
[M+CH3COO]- 357.15548 207.8
[M+Na-2H]- 319.11630 153.9
[M]+ 298.14108 151.6
[M]- 298.14218 151.6
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.