S-hexadecanoyl-4'-phosphopantetheine (C27H53N2O8PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/t25-/m0/s1

InChIKey

JSWBEHRITPIXLC-VWLOTQADSA-N

Compound name

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

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]+	597.333326	242.8
[M+Na]+	619.315268	244.8
[M-H]-	595.318774	240.4
[M+NH4]+	614.359873	244.8
[M+K]+	635.289208	243.9
[M+H-H2O]+	579.323310	229.5
[M+HCOO]-	641.324251	240.1
[M+CH3COO]-	655.339901	257.1
[M+Na-2H]-	617.300716	224.6
[M]+	596.32550142	237.9
[M]-	596.32659858	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.333326

242.8

[M+Na]+

619.315268

244.8

[M-H]-

595.318774

240.4

[M+NH4]+

614.359873

244.8

[M+K]+

635.289208

243.9

[M+H-H2O]+

579.323310

229.5

[M+HCOO]-

641.324251

240.1

[M+CH3COO]-

655.339901

257.1

[M+Na-2H]-

617.300716

224.6

[M]+

596.32550142

237.9

[M]-

596.32659858

237.9

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

S-hexadecanoyl-4'-phosphopantetheine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe