PubChemLite - Chembl1208602 (C25H44N2O12)

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)NC(=O)CCC(=O)O

InChI

InChI=1S/C25H44N2O12/c28-14-17-21(34)22(35)23(36)25(39-17)38-15-16(27-18(29)11-12-20(32)33)24(37)26-13-9-7-5-3-1-2-4-6-8-10-19(30)31/h16-17,21-23,25,28,34-36H,1-15H2,(H,26,37)(H,27,29)(H,30,31)(H,32,33)/t16?,17-,21+,22+,23-,25-/m1/s1

InChIKey

JHFWSNHIEBUYFN-LPLLGEMMSA-N

Compound name

12-[[2-(3-carboxypropanoylamino)-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]+	565.29668	233.7
[M+Na]+	587.27862	237.7
[M-H]-	563.28212	238.2
[M+NH4]+	582.32322	232.9
[M+K]+	603.25256	232.0
[M+H-H2O]+	547.28666	231.9
[M+HCOO]-	609.28760	233.9
[M+CH3COO]-	623.30325	250.7
[M+Na-2H]-	585.26407	218.3
[M]+	564.28885	224.5
[M]-	564.28995	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.29668

233.7

[M+Na]+

587.27862

237.7

[M-H]-

563.28212

238.2

[M+NH4]+

582.32322

232.9

[M+K]+

603.25256

232.0

[M+H-H2O]+

547.28666

231.9

[M+HCOO]-

609.28760

233.9

[M+CH3COO]-

623.30325

250.7

[M+Na-2H]-

585.26407

218.3

[M]+

564.28885

224.5

[M]-

564.28995

224.5

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

Chembl1208602

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe