PubChemLite - 4'-phosphopantetheine (C11H23N2O7PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1

InChIKey

JDMUPRLRUUMCTL-VIFPVBQESA-N

Compound name

[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate

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]+	359.10362	179.3
[M+Na]+	381.08556	179.8
[M-H]-	357.08906	173.0
[M+NH4]+	376.13016	185.2
[M+K]+	397.05950	179.1
[M+H-H2O]+	341.09360	170.7
[M+HCOO]-	403.09454	190.7
[M+CH3COO]-	417.11019	209.7
[M+Na-2H]-	379.07101	177.5
[M]+	358.09579	182.6
[M]-	358.09689	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.10362

179.3

[M+Na]+

381.08556

179.8

[M-H]-

357.08906

173.0

[M+NH4]+

376.13016

185.2

[M+K]+

397.05950

179.1

[M+H-H2O]+

341.09360

170.7

[M+HCOO]-

403.09454

190.7

[M+CH3COO]-

417.11019

209.7

[M+Na-2H]-

379.07101

177.5

[M]+

358.09579

182.6

[M]-

358.09689

182.6

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

4'-phosphopantetheine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe