PubChemLite - Chembl1208607 (C21H40N2O9)

Structural Information

Molecular Formula

SMILES

C(CCCCCC(=O)O)CCCCCNC(=O)C(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N

InChI

InChI=1S/C21H40N2O9/c22-14(13-31-21-19(29)18(28)17(27)15(12-24)32-21)20(30)23-11-9-7-5-3-1-2-4-6-8-10-16(25)26/h14-15,17-19,21,24,27-29H,1-13,22H2,(H,23,30)(H,25,26)/t14?,15-,17+,18+,19-,21-/m1/s1

InChIKey

NHINDLVLJITGNM-DEIJVLKFSA-N

Compound name

12-[[2-amino-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]dodecanoic 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]+	465.28066	211.1
[M+Na]+	487.26260	208.5
[M-H]-	463.26610	205.6
[M+NH4]+	482.30720	210.8
[M+K]+	503.23654	207.8
[M+H-H2O]+	447.27064	202.7
[M+HCOO]-	509.27158	222.1
[M+CH3COO]-	523.28723	233.2
[M+Na-2H]-	485.24805	203.5
[M]+	464.27283	211.1
[M]-	464.27393	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.28066

211.1

[M+Na]+

487.26260

208.5

[M-H]-

463.26610

205.6

[M+NH4]+

482.30720

210.8

[M+K]+

503.23654

207.8

[M+H-H2O]+

447.27064

202.7

[M+HCOO]-

509.27158

222.1

[M+CH3COO]-

523.28723

233.2

[M+Na-2H]-

485.24805

203.5

[M]+

464.27283

211.1

[M]-

464.27393

211.1

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

Chembl1208607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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