PubChemLite - Fosmetpantotenate (C20H31N2O9P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O)OC1=CC=CC=C1

InChI

InChI=1S/C20H31N2O9P/c1-14(19(26)29-5)22-32(27,31-15-9-7-6-8-10-15)30-13-20(2,3)17(24)18(25)21-12-11-16(23)28-4/h6-10,14,17,24H,11-13H2,1-5H3,(H,21,25)(H,22,27)/t14-,17-,32?/m0/s1

InChIKey

HUWUHKIPYXWUPN-YVRVQSMLSA-N

Compound name

methyl (2S)-2-[[[(3R)-3-hydroxy-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-phenoxyphosphoryl]amino]propanoate

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]+	475.18401	197.5
[M+Na]+	497.16595	208.0
[M-H]-	473.16945	206.0
[M+NH4]+	492.21055	208.4
[M+K]+	513.13989	199.0
[M+H-H2O]+	457.17399	197.3
[M+HCOO]-	519.17493	206.4
[M+CH3COO]-	533.19058	237.5
[M+Na-2H]-	495.15140	188.7
[M]+	474.17618	195.0
[M]-	474.17728	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18401

197.5

[M+Na]+

497.16595

208.0

[M-H]-

473.16945

206.0

[M+NH4]+

492.21055

208.4

[M+K]+

513.13989

199.0

[M+H-H2O]+

457.17399

197.3

[M+HCOO]-

519.17493

206.4

[M+CH3COO]-

533.19058

237.5

[M+Na-2H]-

495.15140

188.7

[M]+

474.17618

195.0

[M]-

474.17728

195.0

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

Fosmetpantotenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe