PubChemLite - Chembl521974 (C29H48N2O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](C)[C@H]([C@H](C[C@H](C1=COC(=N1)CC2=CN=CO2)O)O)O

InChI

InChI=1S/C29H48N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(34)38-22(2)29(35)26(33)18-25(32)24-20-36-27(31-24)17-23-19-30-21-37-23/h19-22,25-26,29,32-33,35H,3-18H2,1-2H3/t22-,25+,26-,29+/m0/s1

InChIKey

FBKTWAZEDQGIFA-VCHQRZIOSA-N

Compound name

[(2S,3S,4S,6R)-3,4,6-trihydroxy-6-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexan-2-yl] hexadecanoate

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]+	537.35338	239.3
[M+Na]+	559.33532	237.1
[M-H]-	535.33882	238.9
[M+NH4]+	554.37992	239.9
[M+K]+	575.30926	236.2
[M+H-H2O]+	519.34336	229.6
[M+HCOO]-	581.34430	249.0
[M+CH3COO]-	595.35995	241.9
[M+Na-2H]-	557.32077	229.8
[M]+	536.34555	249.3
[M]-	536.34665	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.35338

239.3

[M+Na]+

559.33532

237.1

[M-H]-

535.33882

238.9

[M+NH4]+

554.37992

239.9

[M+K]+

575.30926

236.2

[M+H-H2O]+

519.34336

229.6

[M+HCOO]-

581.34430

249.0

[M+CH3COO]-

595.35995

241.9

[M+Na-2H]-

557.32077

229.8

[M]+

536.34555

249.3

[M]-

536.34665

249.3

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

Chembl521974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe