PubChemLite - S-dodecanoyl-4'-phosphopantetheine(2-) (C23H45N2O8PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1

InChIKey

MVHUOSAYFQKAMT-NRFANRHFSA-N

Compound name

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

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]+	541.27068	228.9
[M+Na]+	563.25262	231.7
[M-H]-	539.25612	228.0
[M+NH4]+	558.29722	231.0
[M+K]+	579.22656	229.1
[M+H-H2O]+	523.26066	216.1
[M+HCOO]-	585.26160	227.8
[M+CH3COO]-	599.27725	245.9
[M+Na-2H]-	561.23807	212.5
[M]+	540.26285	223.9
[M]-	540.26395	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.27068

228.9

[M+Na]+

563.25262

231.7

[M-H]-

539.25612

228.0

[M+NH4]+

558.29722

231.0

[M+K]+

579.22656

229.1

[M+H-H2O]+

523.26066

216.1

[M+HCOO]-

585.26160

227.8

[M+CH3COO]-

599.27725

245.9

[M+Na-2H]-

561.23807

212.5

[M]+

540.26285

223.9

[M]-

540.26395

223.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe