PubChemLite - Chembl490699 (C29H48N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H48N2O7/c1-21(2)14-12-10-8-6-4-5-7-9-11-13-15-28(34)38-22(3)29(35)26(33)17-25(32)24-19-36-27(31-24)16-23-18-30-20-37-23/h18-22,25-26,29,32-33,35H,4-17H2,1-3H3/t22-,25+,26-,29+/m0/s1

InChIKey

BQNITYRHUGZQQB-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] 14-methylpentadecanoate

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	239.7
[M+Na]+	559.33532	237.3
[M-H]-	535.33882	239.5
[M+NH4]+	554.37992	240.3
[M+K]+	575.30926	237.1
[M+H-H2O]+	519.34336	230.4
[M+HCOO]-	581.34430	248.6
[M+CH3COO]-	595.35995	242.8
[M+Na-2H]-	557.32077	229.2
[M]+	536.34555	249.2
[M]-	536.34665	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.35338

239.7

[M+Na]+

559.33532

237.3

[M-H]-

535.33882

239.5

[M+NH4]+

554.37992

240.3

[M+K]+

575.30926

237.1

[M+H-H2O]+

519.34336

230.4

[M+HCOO]-

581.34430

248.6

[M+CH3COO]-

595.35995

242.8

[M+Na-2H]-

557.32077

229.2

[M]+

536.34555

249.2

[M]-

536.34665

249.2

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

Chembl490699

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe