PubChemLite - Ns00117309 (C48H74O14)

Structural Information

Molecular Formula

SMILES

CC1/C=C\C=C\2/CCC3C2(C(C=C(C3O)C)C(=O)OC4CCC(C/C=C(\C1OC5CC(C(C(O5)C)(O)OC6CC(C(C(O6)C)O)OC)OC)/C)OC7(C4)CCC(CO7)C(C)C)O

InChI

InChI=1S/C48H74O14/c1-26(2)32-19-20-46(56-25-32)24-35-17-16-34(61-46)15-13-28(4)44(27(3)11-10-12-33-14-18-36-42(49)29(5)21-37(45(51)59-35)47(33,36)52)60-40-23-39(55-9)48(53,31(7)58-40)62-41-22-38(54-8)43(50)30(6)57-41/h10-13,21,26-27,30-32,34-44,49-50,52-53H,14-20,22-25H2,1-9H3/b11-10-,28-13-,33-12+

InChIKey

DGCBDVOXAVTHMT-LMTFIRPJSA-N

Compound name

(11E,13Z,17Z)-7,26-dihydroxy-16-[5-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6,15,17-trimethyl-5'-propan-2-ylspiro[2,21-dioxatetracyclo[18.3.2.14,8.011,26]hexacosa-5,11,13,17-tetraene-22,2'-oxane]-3-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]+	875.51518	288.0
[M+Na]+	897.49712	284.1
[M-H]-	873.50062	281.0
[M+NH4]+	892.54172	284.6
[M+K]+	913.47106	267.5
[M+H-H2O]+	857.50516	271.8
[M+HCOO]-	919.50610	285.5
[M+CH3COO]-	933.52175	288.2
[M+Na-2H]-	895.48257	303.3
[M]+	874.50735	291.6
[M]-	874.50845	291.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.51518

288.0

[M+Na]+

897.49712

284.1

[M-H]-

873.50062

281.0

[M+NH4]+

892.54172

284.6

[M+K]+

913.47106

267.5

[M+H-H2O]+

857.50516

271.8

[M+HCOO]-

919.50610

285.5

[M+CH3COO]-

933.52175

288.2

[M+Na-2H]-

895.48257

303.3

[M]+

874.50735

291.6

[M]-

874.50845

291.6

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

Ns00117309

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe