Ns00117098 (C18H26O8)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=CC(=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C)C)O

InChI

InChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13-,14+,16-,18?/m0/s1

InChIKey

OCSNDZGMSQTRGL-ODEDACCXSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid

Related CIDs

2D Structure

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]+	371.170056	184.7
[M+Na]+	393.151998	189.0
[M-H]-	369.155504	185.6
[M+NH4]+	388.196603	192.5
[M+K]+	409.125938	188.7
[M+H-H2O]+	353.160040	178.2
[M+HCOO]-	415.160981	193.4
[M+CH3COO]-	429.176631	213.0
[M+Na-2H]-	391.137446	178.7
[M]+	370.16223142	184.5
[M]-	370.16332858	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.170056

184.7

[M+Na]+

393.151998

189.0

[M-H]-

369.155504

185.6

[M+NH4]+

388.196603

192.5

[M+K]+

409.125938

188.7

[M+H-H2O]+

353.160040

178.2

[M+HCOO]-

415.160981

193.4

[M+CH3COO]-

429.176631

213.0

[M+Na-2H]-

391.137446

178.7

[M]+

370.16223142

184.5

[M]-

370.16332858

184.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe