CID 86289820

1355681-17-2

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC[C@H](CC(=O)O)O)O)O

InChI

InChI=1S/C19H36O7/c1-13(25-19-17(22)12-16(21)14(2)26-19)9-7-5-3-4-6-8-10-15(20)11-18(23)24/h13-17,19-22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17-,19-/m1/s1

InChIKey

ARJGFPSUJRWUSF-CQQDWVGSSA-N

Compound name

(3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 39
Patents: 376.2461 Da
Monoisotopic Mass: 2.3
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]+	377.25338	194.2
[M+Na]+	399.23532	194.2
[M-H]-	375.23882	190.8
[M+NH4]+	394.27992	201.9
[M+K]+	415.20926	193.2
[M+H-H2O]+	359.24336	187.4
[M+HCOO]-	421.24430	202.6
[M+CH3COO]-	435.25995	213.3
[M+Na-2H]-	397.22077	188.1
[M]+	376.24555	195.4
[M]-	376.24665	195.4

Literature stripe

Patent stripe