CID 3083880

Conduritol c

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

C1=C[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)O

InChI

InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5-,6+/m0/s1

InChIKey

LRUBQXAKGXQBHA-OMMKOOBNSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 43
Patents: 146.0579 Da
Monoisotopic Mass: -2.1
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]+	147.065176	127.5
[M+Na]+	169.047118	135.0
[M-H]-	145.050624	126.3
[M+NH4]+	164.091723	146.6
[M+K]+	185.021058	132.8
[M+H-H2O]+	129.055160	123.5
[M+HCOO]-	191.056101	144.9
[M+CH3COO]-	205.071751	164.7
[M+Na-2H]-	167.032566	131.2
[M]+	146.05735142	123.0
[M]-	146.05844858	123.0

Literature stripe

literature stripe

Patent stripe

patents stripe