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]+	457.176806	207.5
[M+Na]+	479.158748	211.3
[M-H]-	455.162254	208.9
[M+NH4]+	474.203353	209.8
[M+K]+	495.132688	206.3
[M+H-H2O]+	439.166790	195.5
[M+HCOO]-	501.167731	208.9
[M+CH3COO]-	515.183381	228.8
[M+Na-2H]-	477.144196	193.8
[M]+	456.16898142	202.6
[M]-	456.17007858	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.176806

207.5

[M+Na]+

479.158748

211.3

[M-H]-

455.162254

208.9

[M+NH4]+

474.203353

209.8

[M+K]+

495.132688

206.3

[M+H-H2O]+

439.166790

195.5

[M+HCOO]-

501.167731

208.9

[M+CH3COO]-

515.183381

228.8

[M+Na-2H]-

477.144196

193.8

[M]+

456.16898142

202.6

[M]-

456.17007858

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