CID 439322

Pantetheine

Structural Information

Molecular Formula

C₁₁H₂₂N₂O₄S

SMILES

CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O

InChI

InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1

InChIKey

ZNXZGRMVNNHPCA-VIFPVBQESA-N

Compound name

(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 510
References: 3319
Patents: 278.13004 Da
Monoisotopic Mass: -1.0
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]+	279.13732	166.1
[M+Na]+	301.11926	168.1
[M-H]-	277.12276	162.5
[M+NH4]+	296.16386	180.1
[M+K]+	317.09320	166.2
[M+H-H2O]+	261.12730	159.8
[M+HCOO]-	323.12824	178.3
[M+CH3COO]-	337.14389	198.8
[M+Na-2H]-	299.10471	164.8
[M]+	278.12949	167.4
[M]-	278.13059	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe