PubChemLite - Succinyl-4'-phosphopantetheine (C15H27N2O10PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H27N2O10PS/c1-15(2,9-27-28(24,25)26)13(22)14(23)17-6-5-10(18)16-7-8-29-12(21)4-3-11(19)20/h13,22H,3-9H2,1-2H3,(H,16,18)(H,17,23)(H,19,20)(H2,24,25,26)/t13-/m0/s1

InChIKey

MXNQXHSOAQSSDD-ZDUSSCGKSA-N

Compound name

4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoic 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]+	459.11968	201.9
[M+Na]+	481.10162	205.0
[M-H]-	457.10512	206.7
[M+NH4]+	476.14622	205.2
[M+K]+	497.07556	199.3
[M+H-H2O]+	441.10966	189.8
[M+HCOO]-	503.11060	200.8
[M+CH3COO]-	517.12625	225.7
[M+Na-2H]-	479.08707	188.8
[M]+	458.11185	196.7
[M]-	458.11295	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.11968

201.9

[M+Na]+

481.10162

205.0

[M-H]-

457.10512

206.7

[M+NH4]+

476.14622

205.2

[M+K]+

497.07556

199.3

[M+H-H2O]+

441.10966

189.8

[M+HCOO]-

503.11060

200.8

[M+CH3COO]-

517.12625

225.7

[M+Na-2H]-

479.08707

188.8

[M]+

458.11185

196.7

[M]-

458.11295

196.7

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

Succinyl-4'-phosphopantetheine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe