PubChemLite - Smilanippin a (C39H64O12)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)C)OC1

InChI

InChI=1S/C39H64O12/c1-18-8-13-39(47-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-34(45)32(43)30(41)27(50-36)17-46-35-33(44)31(42)29(40)20(3)48-35/h18-36,40-45H,6-17H2,1-5H3

InChIKey

HXATWZQZOVMWCQ-UHFFFAOYSA-N

Compound name

2-methyl-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]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]+	725.44704	275.2
[M+Na]+	747.42898	275.3
[M-H]-	723.43248	269.4
[M+NH4]+	742.47358	275.0
[M+K]+	763.40292	280.7
[M+H-H2O]+	707.43702	269.5
[M+HCOO]-	769.43796	276.2
[M+CH3COO]-	783.45361	279.2
[M+Na-2H]-	745.41443	291.9
[M]+	724.43921	275.4
[M]-	724.44031	275.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.44704

275.2

[M+Na]+

747.42898

275.3

[M-H]-

723.43248

269.4

[M+NH4]+

742.47358

275.0

[M+K]+

763.40292

280.7

[M+H-H2O]+

707.43702

269.5

[M+HCOO]-

769.43796

276.2

[M+CH3COO]-

783.45361

279.2

[M+Na-2H]-

745.41443

291.9

[M]+

724.43921

275.4

[M]-

724.44031

275.4

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

Smilanippin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe