PubChemLite - Chembl1208606 (C23H43NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(=O)O

InChI

InChI=1S/C23H43NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(26)24-16(22(30)31)15-32-23-21(29)20(28)19(27)17(14-25)33-23/h16-17,19-21,23,25,27-29H,2-15H2,1H3,(H,24,26)(H,30,31)/t16?,17-,19+,20+,21-,23-/m1/s1

InChIKey

OWCLTFSGQKRODN-JVZSGGCASA-N

Compound name

2-(tetradecanoylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic 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]+	478.30108	216.7
[M+Na]+	500.28302	214.2
[M-H]-	476.28652	211.3
[M+NH4]+	495.32762	218.0
[M+K]+	516.25696	213.1
[M+H-H2O]+	460.29106	208.6
[M+HCOO]-	522.29200	229.5
[M+CH3COO]-	536.30765	233.3
[M+Na-2H]-	498.26847	208.7
[M]+	477.29325	219.2
[M]-	477.29435	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.30108

216.7

[M+Na]+

500.28302

214.2

[M-H]-

476.28652

211.3

[M+NH4]+

495.32762

218.0

[M+K]+

516.25696

213.1

[M+H-H2O]+

460.29106

208.6

[M+HCOO]-

522.29200

229.5

[M+CH3COO]-

536.30765

233.3

[M+Na-2H]-

498.26847

208.7

[M]+

477.29325

219.2

[M]-

477.29435

219.2

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

Chembl1208606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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