PubChemLite - Chembl509564 (C38H77NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCC(C)C)O)O)O

InChI

InChI=1S/C38H77NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-36(42)38(44)39-34(32-40)37(43)35(41)30-27-24-22-19-20-23-26-29-33(2)3/h33-37,40-43H,4-32H2,1-3H3,(H,39,44)/t34-,35+,36+,37-/m0/s1

InChIKey

MDBZNSRDVWLBHE-YUYNGSOASA-N

Compound name

(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-14-methylpentadecan-2-yl]docosanamide

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]+	628.58748	267.2
[M+Na]+	650.56942	270.0
[M-H]-	626.57292	256.8
[M+NH4]+	645.61402	265.5
[M+K]+	666.54336	273.8
[M+H-H2O]+	610.57746	264.0
[M+HCOO]-	672.57840	252.8
[M+CH3COO]-	686.59405	268.3
[M+Na-2H]-	648.55487	248.4
[M]+	627.57965	260.8
[M]-	627.58075	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.58748

267.2

[M+Na]+

650.56942

270.0

[M-H]-

626.57292

256.8

[M+NH4]+

645.61402

265.5

[M+K]+

666.54336

273.8

[M+H-H2O]+

610.57746

264.0

[M+HCOO]-

672.57840

252.8

[M+CH3COO]-

686.59405

268.3

[M+Na-2H]-

648.55487

248.4

[M]+

627.57965

260.8

[M]-

627.58075

260.8

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

Chembl509564

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe