PubChemLite - Dehydrated 67m-2-glucuronide (C22H32N2O9S)

Structural Information

Molecular Formula

SMILES

CC1C(SC(N1)C2CCC(C(C2)C#N)OC=C(C)C)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C22H32N2O9S/c1-9(2)8-31-13-5-4-11(6-12(13)7-23)19-24-10(3)18(34-19)21(30)33-22-16(27)14(25)15(26)17(32-22)20(28)29/h8,10-19,22,24-27H,4-6H2,1-3H3,(H,28,29)

InChIKey

KTBQVSKRUGLUGY-UHFFFAOYSA-N

Compound name

6-[2-[3-cyano-4-(2-methylprop-1-enoxy)cyclohexyl]-4-methyl-1,3-thiazolidine-5-carbonyl]oxy-3,4,5-trihydroxyoxane-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]+	501.19014	213.8
[M+Na]+	523.17208	216.0
[M-H]-	499.17558	214.2
[M+NH4]+	518.21668	216.2
[M+K]+	539.14602	213.4
[M+H-H2O]+	483.18012	202.3
[M+HCOO]-	545.18106	209.7
[M+CH3COO]-	559.19671	238.9
[M+Na-2H]-	521.15753	202.9
[M]+	500.18231	205.2
[M]-	500.18341	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19014

213.8

[M+Na]+

523.17208

216.0

[M-H]-

499.17558

214.2

[M+NH4]+

518.21668

216.2

[M+K]+

539.14602

213.4

[M+H-H2O]+

483.18012

202.3

[M+HCOO]-

545.18106

209.7

[M+CH3COO]-

559.19671

238.9

[M+Na-2H]-

521.15753

202.9

[M]+

500.18231

205.2

[M]-

500.18341

205.2

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

Dehydrated 67m-2-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe