PubChemLite - Nk154183b (C49H85NO14)

Structural Information

Molecular Formula

SMILES

CCC(CC1CCCC2(O1)CC3C(C(O2)CC4(C(CC(O4)(C)C)/C=C/CCCCCC(C(C(C(C(C(C(/C=C/C(=O)O3)(C)O)O)C)O)OC5CCC(C(O5)C)N(C)C)O)(C)O)O)C)O

InChI

InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15+,25-22+

InChIKey

XGECDDPXIKFBTE-WXJXXXITSA-N

Compound name

(8E,22E)-17-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one

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]+	912.60428	294.0
[M+Na]+	934.58622	295.6
[M-H]-	910.58972	291.5
[M+NH4]+	929.63082	293.8
[M+K]+	950.56016	284.1
[M+H-H2O]+	894.59426	277.4
[M+HCOO]-	956.59520	294.5
[M+CH3COO]-	970.61085	297.0
[M+Na-2H]-	932.57167	317.4
[M]+	911.59645	301.5
[M]-	911.59755	301.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

912.60428

294.0

[M+Na]+

934.58622

295.6

[M-H]-

910.58972

291.5

[M+NH4]+

929.63082

293.8

[M+K]+

950.56016

284.1

[M+H-H2O]+

894.59426

277.4

[M+HCOO]-

956.59520

294.5

[M+CH3COO]-

970.61085

297.0

[M+Na-2H]-

932.57167

317.4

[M]+

911.59645

301.5

[M]-

911.59755

301.5

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

Nk154183b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe