PubChemLite - Hypoculoside (C30H61NO8)

Structural Information

Molecular Formula

SMILES

CC(C(CCCCCCCCCCCCCCCCCCC(C(C)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)N

InChI

InChI=1S/C30H61NO8/c1-22(31)24(33)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(34)23(2)38-30-29(37)28(36)27(35)26(21-32)39-30/h22-30,32-37H,3-21,31H2,1-2H3/t22?,23?,24?,25?,26-,27-,28+,29-,30+/m0/s1

InChIKey

ZZGSDJOIQPLEJT-APGDIJKGSA-N

Compound name

(2R,3S,4R,5R,6S)-2-(23-amino-3,22-dihydroxytetracosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	564.44698	242.7
[M+Na]+	586.42892	244.4
[M-H]-	562.43242	236.4
[M+NH4]+	581.47352	236.2
[M+K]+	602.40286	242.6
[M+H-H2O]+	546.43696	238.7
[M+HCOO]-	608.43790	241.7
[M+CH3COO]-	622.45355	251.4
[M+Na-2H]-	584.41437	233.2
[M]+	563.43915	234.0
[M]-	563.44025	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.44698

242.7

[M+Na]+

586.42892

244.4

[M-H]-

562.43242

236.4

[M+NH4]+

581.47352

236.2

[M+K]+

602.40286

242.6

[M+H-H2O]+

546.43696

238.7

[M+HCOO]-

608.43790

241.7

[M+CH3COO]-

622.45355

251.4

[M+Na-2H]-

584.41437

233.2

[M]+

563.43915

234.0

[M]-

563.44025

234.0

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

Hypoculoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe