PubChemLite - Ns00117575 (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)OC6CC(C(C(O6)C)O)OC)OC)/C)OC7(C4)CCC(CO7)C(C)(C)O)O

InChI

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

InChIKey

OGQKAZWTJRMDGM-HYVUHECNSA-N

Compound name

(11E,13Z,17Z)-7,26-dihydroxy-16-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5'-(2-hydroxypropan-2-yl)-6,15,17-trimethylspiro[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	291.5
[M+Na]+	897.49712	287.8
[M-H]-	873.50062	283.7
[M+NH4]+	892.54172	287.9
[M+K]+	913.47106	271.7
[M+H-H2O]+	857.50516	275.0
[M+HCOO]-	919.50610	288.7
[M+CH3COO]-	933.52175	291.4
[M+Na-2H]-	895.48257	305.4
[M]+	874.50735	293.4
[M]-	874.50845	293.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.51518

291.5

[M+Na]+

897.49712

287.8

[M-H]-

873.50062

283.7

[M+NH4]+

892.54172

287.9

[M+K]+

913.47106

271.7

[M+H-H2O]+

857.50516

275.0

[M+HCOO]-

919.50610

288.7

[M+CH3COO]-

933.52175

291.4

[M+Na-2H]-

895.48257

305.4

[M]+

874.50735

293.4

[M]-

874.50845

293.4

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

Ns00117575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe