2-[4-(16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (C33H57NO8)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)N)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O

InChI

InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3

InChIKey

YEWUMIMAJWFDQG-UHFFFAOYSA-N

Compound name

2-[4-(16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl)-2-methylbutoxy]-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]+	596.41573	242.7
[M+Na]+	618.39767	241.7
[M-H]-	594.40117	242.8
[M+NH4]+	613.44227	252.3
[M+K]+	634.37161	239.0
[M+H-H2O]+	578.40571	239.5
[M+HCOO]-	640.40665	233.3
[M+CH3COO]-	654.42230	259.7
[M+Na-2H]-	616.38312	234.2
[M]+	595.40790	235.7
[M]-	595.40900	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.41573

242.7

[M+Na]+

618.39767

241.7

[M-H]-

594.40117

242.8

[M+NH4]+

613.44227

252.3

[M+K]+

634.37161

239.0

[M+H-H2O]+

578.40571

239.5

[M+HCOO]-

640.40665

233.3

[M+CH3COO]-

654.42230

259.7

[M+Na-2H]-

616.38312

234.2

[M]+

595.40790

235.7

[M]-

595.40900

235.7

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

2-[4-(16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe