PubChemLite - Chembl492824 (C27H44N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-26(32)36-20(2)27(33)24(31)16-23(30)22-18-34-25(29-22)15-21-17-28-19-35-21/h17-20,23-24,27,30-31,33H,3-16H2,1-2H3/t20-,23+,24-,27+/m0/s1

InChIKey

MLIFHBNWPHMZJF-ZIFWVBPMSA-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] tetradecanoate

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]+	509.32213	230.6
[M+Na]+	531.30407	229.3
[M-H]-	507.30757	230.6
[M+NH4]+	526.34867	232.4
[M+K]+	547.27801	228.8
[M+H-H2O]+	491.31211	221.3
[M+HCOO]-	553.31305	241.0
[M+CH3COO]-	567.32870	236.4
[M+Na-2H]-	529.28952	222.1
[M]+	508.31430	240.0
[M]-	508.31540	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.32213

230.6

[M+Na]+

531.30407

229.3

[M-H]-

507.30757

230.6

[M+NH4]+

526.34867

232.4

[M+K]+

547.27801

228.8

[M+H-H2O]+

491.31211

221.3

[M+HCOO]-

553.31305

241.0

[M+CH3COO]-

567.32870

236.4

[M+Na-2H]-

529.28952

222.1

[M]+

508.31430

240.0

[M]-

508.31540

240.0

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

Chembl492824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe