CID 23250951

Allo-pertusaric acid

Structural Information

Molecular Formula
C21H34O5
SMILES
CC(=O)CCCCCCCCCCCCC[C@H]1[C@H](C(=C)C(=O)O1)C(=O)O
InChI
InChI=1S/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18-19H,2-15H2,1H3,(H,23,24)/t18-,19-/m0/s1
InChIKey
SKQHRBRVCRUFSX-OALUTQOASA-N
Compound name
(2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

366.24063 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 193.8
[M+Na]+ 389.22985 196.6
[M-H]- 365.23335 194.7
[M+NH4]+ 384.27445 206.0
[M+K]+ 405.20379 193.4
[M+H-H2O]+ 349.23789 187.5
[M+HCOO]- 411.23883 209.4
[M+CH3COO]- 425.25448 217.8
[M+Na-2H]- 387.21530 188.0
[M]+ 366.24008 198.9
[M]- 366.24118 198.9
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