PubChemLite - S-decanoyl-4'-phosphopantetheine(2-) (C21H41N2O8PS)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

InChI

InChI=1S/C21H41N2O8PS/c1-4-5-6-7-8-9-10-11-18(25)33-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-31-32(28,29)30/h19,26H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H2,28,29,30)/t19-/m0/s1

InChIKey

WBQLWGUAQDSZRE-IBGZPJMESA-N

Compound name

S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] decanethioate

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]+	513.23938	221.8
[M+Na]+	535.22132	225.0
[M-H]-	511.22482	221.7
[M+NH4]+	530.26592	224.0
[M+K]+	551.19526	221.5
[M+H-H2O]+	495.22936	209.3
[M+HCOO]-	557.23030	221.6
[M+CH3COO]-	571.24595	240.2
[M+Na-2H]-	533.20677	206.4
[M]+	512.23155	216.8
[M]-	512.23265	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23938

221.8

[M+Na]+

535.22132

225.0

[M-H]-

511.22482

221.7

[M+NH4]+

530.26592

224.0

[M+K]+

551.19526

221.5

[M+H-H2O]+

495.22936

209.3

[M+HCOO]-

557.23030

221.6

[M+CH3COO]-

571.24595

240.2

[M+Na-2H]-

533.20677

206.4

[M]+

512.23155

216.8

[M]-

512.23265

216.8

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

S-decanoyl-4'-phosphopantetheine(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe