PubChemLite - S-hexanoyl-4'-phosphopantetheine (C17H33N2O8PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m0/s1

InChIKey

KGMBPSVUBJAAEN-HNNXBMFYSA-N

Compound name

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

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]+	457.17681	207.5
[M+Na]+	479.15875	211.3
[M-H]-	455.16225	208.9
[M+NH4]+	474.20335	209.8
[M+K]+	495.13269	206.3
[M+H-H2O]+	439.16679	195.5
[M+HCOO]-	501.16773	208.9
[M+CH3COO]-	515.18338	228.8
[M+Na-2H]-	477.14420	193.8
[M]+	456.16898	202.6
[M]-	456.17008	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.17681

207.5

[M+Na]+

479.15875

211.3

[M-H]-

455.16225

208.9

[M+NH4]+

474.20335

209.8

[M+K]+

495.13269

206.3

[M+H-H2O]+

439.16679

195.5

[M+HCOO]-

501.16773

208.9

[M+CH3COO]-

515.18338

228.8

[M+Na-2H]-

477.14420

193.8

[M]+

456.16898

202.6

[M]-

456.17008

202.6

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

S-hexanoyl-4'-phosphopantetheine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe