CID 131753153

Isopentyl gentiobioside

Structural Information

Molecular Formula

C₁₇H₃₂O₁₁

SMILES

CC(C)CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O

InChI

InChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3

InChIKey

PPIXDGFHKZNFOD-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-methylbutoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 412.19446 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]+	413.201736	195.2
[M+Na]+	435.183678	196.4
[M-H]-	411.187184	193.0
[M+NH4]+	430.228283	198.4
[M+K]+	451.157618	197.8
[M+H-H2O]+	395.191720	188.2
[M+HCOO]-	457.192661	198.0
[M+CH3COO]-	471.208311	216.1
[M+Na-2H]-	433.169126	189.5
[M]+	412.19391142	194.5
[M]-	412.19500858	194.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.