CID 9842769

Plakinic acid f

Structural Information

Molecular Formula

SMILES

CC/C=C/C=C/C=C/CCCCCCCC[C@@]1(C[C@](OO1)(C)CC(=O)O)C

InChI

InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25)/b6-5+,8-7+,10-9+/t22-,23+/m1/s1

InChIKey

MIXTVNJOFJIRKQ-UGEDBMCTSA-N

Compound name

2-[(3R,5R)-5-[(9E,11E,13E)-hexadeca-9,11,13-trienyl]-3,5-dimethyldioxolan-3-yl]acetic acid

Related CIDs

2D Structure

1
Annotation Hits: 4
References: 4
Patents: 378.277 Da
Monoisotopic Mass: 6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	379.28428	196.9
[M+Na]+	401.26622	199.6
[M-H]-	377.26972	198.0
[M+NH4]+	396.31082	211.3
[M+K]+	417.24016	196.3
[M+H-H2O]+	361.27426	192.3
[M+HCOO]-	423.27520	211.8
[M+CH3COO]-	437.29085	215.7
[M+Na-2H]-	399.25167	196.3
[M]+	378.27645	202.2
[M]-	378.27755	202.2

Literature stripe

Patent stripe