PubChemLite - Beta1-chaconine (C39H63NO10)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C

InChI

InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3

InChIKey

ZLSYCIYRYZUJCZ-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-3-yl]oxy-6-methyloxane-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]+	706.45248	265.0
[M+Na]+	728.43442	264.2
[M+NH4]+	723.47902	263.6
[M+K]+	744.40836	270.0
[M-H]-	704.43792	257.6
[M+Na-2H]-	726.41987	272.3
[M]+	705.44465	262.0
[M]-	705.44575	262.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.45248

265.0

[M+Na]+

728.43442

264.2

[M+NH4]+

723.47902

263.6

[M+K]+

744.40836

270.0

[M-H]-

704.43792

257.6

[M+Na-2H]-

726.41987

272.3

[M]+

705.44465

262.0

[M]-

705.44575

262.0

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

Beta1-chaconine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe