CID 11064813

Samin

Structural Information

Molecular Formula
C13H14O5
SMILES
C1[C@H]2[C@H](CO[C@@H]2O)[C@H](O1)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13-/m0/s1
InChIKey
DRUQKRWRXOUEGS-NGERZBJRSA-N
Compound name
(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

620
Patents

250.08412 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.091396 150.1
[M+Na]+ 273.073338 157.8
[M-H]- 249.076844 160.0
[M+NH4]+ 268.117943 168.4
[M+K]+ 289.047278 159.6
[M+H-H2O]+ 233.081380 148.9
[M+HCOO]- 295.082321 166.5
[M+CH3COO]- 309.097971 163.5
[M+Na-2H]- 271.058786 153.1
[M]+ 250.08357142 152.4
[M]- 250.08466858 152.4
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

patents stripe