PubChemLite - Beta-2-chaconine (C39H63NO10)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)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)48-37-34(46)32(44)35(28(17-41)49-37)50-36-33(45)31(43)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3

InChIKey

IBVPROGUDFDQRN-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(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	274.4
[M+Na]+	728.43442	276.5
[M-H]-	704.43792	267.3
[M+NH4]+	723.47902	274.1
[M+K]+	744.40836	278.8
[M+H-H2O]+	688.44246	264.3
[M+HCOO]-	750.44340	275.2
[M+CH3COO]-	764.45905	278.4
[M+Na-2H]-	726.41987	286.5
[M]+	705.44465	275.6
[M]-	705.44575	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.45248

274.4

[M+Na]+

728.43442

276.5

[M-H]-

704.43792

267.3

[M+NH4]+

723.47902

274.1

[M+K]+

744.40836

278.8

[M+H-H2O]+

688.44246

264.3

[M+HCOO]-

750.44340

275.2

[M+CH3COO]-

764.45905

278.4

[M+Na-2H]-

726.41987

286.5

[M]+

705.44465

275.6

[M]-

705.44575

275.6

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

Beta-2-chaconine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe