CID 54691418

L-ascorbic acid, 5,6-o-(1-methylethylidene)-

Structural Information

Molecular Formula
C9H12O6
SMILES
CC1(OC[C@H](O1)[C@@H]2C(=C(C(=O)O2)O)O)C
InChI
InChI=1S/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4,7,10-11H,3H2,1-2H3/t4-,7+/m0/s1
InChIKey
POXUQBFHDHCZAD-MHTLYPKNSA-N
Compound name
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

898
Patents

216.06339 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07067 140.1
[M+Na]+ 239.05261 149.1
[M-H]- 215.05611 147.0
[M+NH4]+ 234.09721 159.1
[M+K]+ 255.02655 150.9
[M+H-H2O]+ 199.06065 138.0
[M+HCOO]- 261.06159 158.7
[M+CH3COO]- 275.07724 180.4
[M+Na-2H]- 237.03806 144.4
[M]+ 216.06284 142.9
[M]- 216.06394 142.9
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

patents stripe