CID 44237323

Schembl15456942

Structural Information

Molecular Formula

C₆H₁₄O₄

SMILES

CC([C@@H](CO)O)[C@H](CO)O

InChI

InChI=1S/C6H14O4/c1-4(5(9)2-7)6(10)3-8/h4-10H,2-3H2,1H3/t4?,5-,6+

InChIKey

KGVSSFAEKPXLAP-GOHHTPAQSA-N

Compound name

(2S,4R)-3-methylpentane-1,2,4,5-tetrol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 150.0892 Da
Monoisotopic Mass: -1.6
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]+	151.09648	134.5
[M+Na]+	173.07842	139.1
[M-H]-	149.08192	129.1
[M+NH4]+	168.12302	152.6
[M+K]+	189.05236	138.6
[M+H-H2O]+	133.08646	130.3
[M+HCOO]-	195.08740	150.1
[M+CH3COO]-	209.10305	167.6
[M+Na-2H]-	171.06387	135.4
[M]+	150.08865	131.8
[M]-	150.08975	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe