PubChemLite - Ampeloside bf2 (C45H76O21)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O

InChI

InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3

InChIKey

UTRJXEOCVQXSFY-UHFFFAOYSA-N

Compound name

16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,19-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]+	953.49518	299.6
[M+Na]+	975.47712	300.1
[M-H]-	951.48062	295.6
[M+NH4]+	970.52172	300.0
[M+K]+	991.45106	305.5
[M+H-H2O]+	935.48516	297.5
[M+HCOO]-	997.48610	300.4
[M+CH3COO]-	1011.5018	302.8
[M+Na-2H]-	973.46257	320.3
[M]+	952.48735	298.6
[M]-	952.48845	298.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

953.49518

299.6

[M+Na]+

975.47712

300.1

[M-H]-

951.48062

295.6

[M+NH4]+

970.52172

300.0

[M+K]+

991.45106

305.5

[M+H-H2O]+

935.48516

297.5

[M+HCOO]-

997.48610

300.4

[M+CH3COO]-

1011.5018

302.8

[M+Na-2H]-

973.46257

320.3

[M]+

952.48735

298.6

[M]-

952.48845

298.6

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

Ampeloside bf2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe