PubChemLite - S-acetyl-4'-phosphopantetheine (C13H25N2O8PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1

InChIKey

AJFWMDFTVVFMHY-NSHDSACASA-N

Compound name

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

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]+	401.11421	192.8
[M+Na]+	423.09615	197.4
[M-H]-	399.09965	195.7
[M+NH4]+	418.14075	195.3
[M+K]+	439.07009	190.7
[M+H-H2O]+	383.10419	179.4
[M+HCOO]-	445.10513	196.0
[M+CH3COO]-	459.12078	217.2
[M+Na-2H]-	421.08160	181.0
[M]+	400.10638	188.1
[M]-	400.10748	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.11421

192.8

[M+Na]+

423.09615

197.4

[M-H]-

399.09965

195.7

[M+NH4]+

418.14075

195.3

[M+K]+

439.07009

190.7

[M+H-H2O]+

383.10419

179.4

[M+HCOO]-

445.10513

196.0

[M+CH3COO]-

459.12078

217.2

[M+Na-2H]-

421.08160

181.0

[M]+

400.10638

188.1

[M]-

400.10748

188.1

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

S-acetyl-4'-phosphopantetheine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe