CID 155930907

Anaenoic acid

Structural Information

Molecular Formula
C22H32O7
SMILES
CCCCCC1=C(C(=CC=C1)OC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(=O)O
InChI
InChI=1S/C22H32O7/c1-6-8-9-11-16-12-10-13-17(27-5)18(16)21(25)29-19(14(3)7-2)22(26)28-15(4)20(23)24/h10,12-15,19H,6-9,11H2,1-5H3,(H,23,24)/t14-,15-,19+/m0/s1
InChIKey
TYXOAKSZEQQQPP-YZVOILCLSA-N
Compound name
(2S)-2-[(2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2148 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.22208 198.3
[M+Na]+ 431.20402 200.3
[M-H]- 407.20752 199.1
[M+NH4]+ 426.24862 207.8
[M+K]+ 447.17796 200.3
[M+H-H2O]+ 391.21206 190.7
[M+HCOO]- 453.21300 213.1
[M+CH3COO]- 467.22865 225.8
[M+Na-2H]- 429.18947 191.2
[M]+ 408.21425 205.9
[M]- 408.21535 205.9
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

No patent data available for this compound.