CID 10062749

Lepidimoic acid

Structural Information

Molecular Formula
C12H18O10
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O)O)O
InChI
InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1
InChIKey
PBUKNNGDHZLXKG-UYKOWFBBSA-N
Compound name
(2S,3R,4S)-3,4-dihydroxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

36
Patents

322.09 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09728 168.3
[M+Na]+ 345.07922 173.0
[M-H]- 321.08272 168.6
[M+NH4]+ 340.12382 175.8
[M+K]+ 361.05316 174.2
[M+H-H2O]+ 305.08726 162.0
[M+HCOO]- 367.08820 175.9
[M+CH3COO]- 381.10385 197.9
[M+Na-2H]- 343.06467 166.6
[M]+ 322.08945 166.4
[M]- 322.09055 166.4
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

No patent data available for this compound.