PubChemLite - Culinariside (C45H87NO10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCC/C=C/CCCCCCC)O)O)O

InChI

InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h16,20,36-43,45,47-53H,3-15,17-19,21-35H2,1-2H3,(H,46,54)/b20-16+

InChIKey

CBRDIWBNFRUVPT-CAPFRKAQSA-N

Compound name

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-11-en-2-yl]-2-hydroxyicosanamide

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]+	802.64028	292.5
[M+Na]+	824.62222	291.4
[M-H]-	800.62572	284.9
[M+NH4]+	819.66682	288.2
[M+K]+	840.59616	295.6
[M+H-H2O]+	784.63026	288.3
[M+HCOO]-	846.63120	283.8
[M+CH3COO]-	860.64685	293.0
[M+Na-2H]-	822.60767	268.5
[M]+	801.63245	285.1
[M]-	801.63355	285.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.64028

292.5

[M+Na]+

824.62222

291.4

[M-H]-

800.62572

284.9

[M+NH4]+

819.66682

288.2

[M+K]+

840.59616

295.6

[M+H-H2O]+

784.63026

288.3

[M+HCOO]-

846.63120

283.8

[M+CH3COO]-

860.64685

293.0

[M+Na-2H]-

822.60767

268.5

[M]+

801.63245

285.1

[M]-

801.63355

285.1

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

Culinariside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe