CID 131751569

Valepotriatum

Structural Information

Molecular Formula
C10H12O5
SMILES
C1C2(O1)C(C=C3C2C(OC=C3CO)O)O
InChI
InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2
InChIKey
OHFUJVGMWXATSG-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

212.06847 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07575 139.4
[M+Na]+ 235.05769 150.5
[M-H]- 211.06119 145.1
[M+NH4]+ 230.10229 154.4
[M+K]+ 251.03163 149.1
[M+H-H2O]+ 195.06573 136.0
[M+HCOO]- 257.06667 155.2
[M+CH3COO]- 271.08232 181.3
[M+Na-2H]- 233.04314 146.9
[M]+ 212.06792 143.5
[M]- 212.06902 143.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.