PubChemLite - S-tetradecanoyl-4'-phosphopantetheine(2-) (C25H49N2O8PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m0/s1

InChIKey

HDTINWYIVVMRIN-QHCPKHFHSA-N

Compound name

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

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]+	569.30202	235.9
[M+Na]+	591.28396	238.3
[M-H]-	567.28746	234.3
[M+NH4]+	586.32856	237.9
[M+K]+	607.25790	236.5
[M+H-H2O]+	551.29200	222.9
[M+HCOO]-	613.29294	234.0
[M+CH3COO]-	627.30859	251.5
[M+Na-2H]-	589.26941	218.6
[M]+	568.29419	230.9
[M]-	568.29529	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.30202

235.9

[M+Na]+

591.28396

238.3

[M-H]-

567.28746

234.3

[M+NH4]+

586.32856

237.9

[M+K]+

607.25790

236.5

[M+H-H2O]+

551.29200

222.9

[M+HCOO]-

613.29294

234.0

[M+CH3COO]-

627.30859

251.5

[M+Na-2H]-

589.26941

218.6

[M]+

568.29419

230.9

[M]-

568.29529

230.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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