PubChemLite - Bhas#40 (C28H54O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O

InChI

InChI=1S/C28H54O7/c1-22(34-28-26(31)21-25(30)23(2)35-28)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24(29)20-27(32)33/h22-26,28-31H,3-21H2,1-2H3,(H,32,33)/t22-,23+,24-,25-,26-,28-/m1/s1

InChIKey

KNOOLMWLZZIQFQ-CWEZWLNASA-N

Compound name

(3R,21R)-21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydocosanoic acid

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]+	503.39424	233.1
[M+Na]+	525.37618	229.1
[M-H]-	501.37968	227.9
[M+NH4]+	520.42078	226.4
[M+K]+	541.35012	226.3
[M+H-H2O]+	485.38422	224.7
[M+HCOO]-	547.38516	237.6
[M+CH3COO]-	561.40081	239.2
[M+Na-2H]-	523.36163	222.6
[M]+	502.38641	237.5
[M]-	502.38751	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.39424

233.1

[M+Na]+

525.37618

229.1

[M-H]-

501.37968

227.9

[M+NH4]+

520.42078

226.4

[M+K]+

541.35012

226.3

[M+H-H2O]+

485.38422

224.7

[M+HCOO]-

547.38516

237.6

[M+CH3COO]-

561.40081

239.2

[M+Na-2H]-

523.36163

222.6

[M]+

502.38641

237.5

[M]-

502.38751

237.5

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

Bhas#40

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe