CID 132282418

Q27148034

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC/C=C/C(=O)O)O)O

InChI

InChI=1S/C17H30O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h8,10,12-15,17-19H,3-7,9,11H2,1-2H3,(H,20,21)/b10-8+/t12-,13+,14-,15-,17-/m1/s1

InChIKey

NEVPBIQTDNVVMK-KUTOLYOMSA-N

Compound name

(E,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 17
Patents: 330.20422 Da
Monoisotopic Mass: 2.5
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]+	331.21150	181.5
[M+Na]+	353.19344	183.6
[M-H]-	329.19694	180.0
[M+NH4]+	348.23804	192.0
[M+K]+	369.16738	181.9
[M+H-H2O]+	313.20148	175.0
[M+HCOO]-	375.20242	193.1
[M+CH3COO]-	389.21807	204.9
[M+Na-2H]-	351.17889	177.9
[M]+	330.20367	182.2
[M]-	330.20477	182.2

Literature stripe

Patent stripe