Ncgc00384694-01 (C19H36O11)

Structural Information

Molecular Formula

SMILES

CCC(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C(C)(C)O

InChI

InChI=1S/C19H36O11/c1-4-10(18(2,3)25)5-6-27-16-14(23)13(22)12(21)11(30-16)7-28-17-15(24)19(26,8-20)9-29-17/h10-17,20-26H,4-9H2,1-3H3/t10?,11-,12-,13+,14-,15+,16-,17+,19-/m1/s1

InChIKey

ZHOUHFMRWBOCFO-RPIGWSNLSA-N

Compound name

(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-ethyl-4-hydroxy-4-methylpentoxy)oxane-3,4,5-triol

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]+	441.233046	198.6
[M+Na]+	463.214988	199.1
[M-H]-	439.218494	196.1
[M+NH4]+	458.259593	204.2
[M+K]+	479.188928	200.7
[M+H-H2O]+	423.223030	194.8
[M+HCOO]-	485.223971	201.4
[M+CH3COO]-	499.239621	217.8
[M+Na-2H]-	461.200436	196.4
[M]+	440.22522142	199.8
[M]-	440.22631858	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.233046

198.6

[M+Na]+

463.214988

199.1

[M-H]-

439.218494

196.1

[M+NH4]+

458.259593

204.2

[M+K]+

479.188928

200.7

[M+H-H2O]+

423.223030

194.8

[M+HCOO]-

485.223971

201.4

[M+CH3COO]-

499.239621

217.8

[M+Na-2H]-

461.200436

196.4

[M]+

440.22522142

199.8

[M]-

440.22631858

199.8

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

Ncgc00384694-01

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe