CID 6440904

Isatinecic acid

Structural Information

Molecular Formula
C10H16O6
SMILES
C/C=C(/C[C@@H](C)[C@](CO)(C(=O)O)O)\C(=O)O
InChI
InChI=1S/C10H16O6/c1-3-7(8(12)13)4-6(2)10(16,5-11)9(14)15/h3,6,11,16H,4-5H2,1-2H3,(H,12,13)(H,14,15)/b7-3-/t6-,10-/m1/s1
InChIKey
WGBRYLLSVMNVMD-KZQRQWSDSA-N
Compound name
(2S,3R,5Z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

232.09468 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.10196 151.2
[M+Na]+ 255.08390 155.1
[M-H]- 231.08740 145.5
[M+NH4]+ 250.12850 165.8
[M+K]+ 271.05784 154.1
[M+H-H2O]+ 215.09194 147.0
[M+HCOO]- 277.09288 164.1
[M+CH3COO]- 291.10853 182.1
[M+Na-2H]- 253.06935 150.2
[M]+ 232.09413 149.7
[M]- 232.09523 149.7
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.