PubChemLite - N-[(r)-4-phosphopantothenoyl]-l-cysteine (C12H23N2O9PS)

Structural Information

Molecular Formula

SMILES

CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O

InChI

InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1

InChIKey

XQYALQVLCNHCFT-CBAPKCEASA-N

Compound name

(2R)-2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

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]+	403.09346	189.2
[M+Na]+	425.07540	192.8
[M-H]-	401.07890	193.8
[M+NH4]+	420.12000	191.6
[M+K]+	441.04934	186.4
[M+H-H2O]+	385.08344	177.4
[M+HCOO]-	447.08438	188.6
[M+CH3COO]-	461.10003	216.2
[M+Na-2H]-	423.06085	177.5
[M]+	402.08563	183.9
[M]-	402.08673	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.09346

189.2

[M+Na]+

425.07540

192.8

[M-H]-

401.07890

193.8

[M+NH4]+

420.12000

191.6

[M+K]+

441.04934

186.4

[M+H-H2O]+

385.08344

177.4

[M+HCOO]-

447.08438

188.6

[M+CH3COO]-

461.10003

216.2

[M+Na-2H]-

423.06085

177.5

[M]+

402.08563

183.9

[M]-

402.08673

183.9

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

N-[(r)-4-phosphopantothenoyl]-l-cysteine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe