PubChemLite - Chembl491710 (C28H46N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-25(17-24(32)28(34)21(2)31)23-19-35-26(30-23)16-22-18-29-20-36-22/h18-21,24-25,28,31-32,34H,3-17H2,1-2H3/t21-,24-,25+,28+/m0/s1

InChIKey

PLOFEGFCNJWYDI-SRDXBBKJSA-N

Compound name

[(1R,3S,4R,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl] pentadecanoate

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]+	523.33778	234.9
[M+Na]+	545.31972	233.2
[M-H]-	521.32322	234.7
[M+NH4]+	540.36432	236.1
[M+K]+	561.29366	232.5
[M+H-H2O]+	505.32776	225.4
[M+HCOO]-	567.32870	245.0
[M+CH3COO]-	581.34435	239.1
[M+Na-2H]-	543.30517	225.9
[M]+	522.32995	244.6
[M]-	522.33105	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.33778

234.9

[M+Na]+

545.31972

233.2

[M-H]-

521.32322

234.7

[M+NH4]+

540.36432

236.1

[M+K]+

561.29366

232.5

[M+H-H2O]+

505.32776

225.4

[M+HCOO]-

567.32870

245.0

[M+CH3COO]-

581.34435

239.1

[M+Na-2H]-

543.30517

225.9

[M]+

522.32995

244.6

[M]-

522.33105

244.6

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

Chembl491710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe