PubChemLite - Schidigerasaponin c1 (C44H70O18)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC19CCC(=C)CO9

InChI

InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h19-41,45-54H,1,5-17H2,2-4H3

InChIKey

SEEFJRURFRVKII-UHFFFAOYSA-N

Compound name

2-[5-hydroxy-6-(hydroxymethyl)-2-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)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]+	887.46352	294.0
[M+Na]+	909.44546	293.2
[M-H]-	885.44896	288.2
[M+NH4]+	904.49006	293.8
[M+K]+	925.41940	300.4
[M+H-H2O]+	869.45350	292.3
[M+HCOO]-	931.45444	294.4
[M+CH3COO]-	945.47009	297.0
[M+Na-2H]-	907.43091	313.1
[M]+	886.45569	293.7
[M]-	886.45679	293.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.46352

294.0

[M+Na]+

909.44546

293.2

[M-H]-

885.44896

288.2

[M+NH4]+

904.49006

293.8

[M+K]+

925.41940

300.4

[M+H-H2O]+

869.45350

292.3

[M+HCOO]-

931.45444

294.4

[M+CH3COO]-

945.47009

297.0

[M+Na-2H]-

907.43091

313.1

[M]+

886.45569

293.7

[M]-

886.45679

293.7

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

Schidigerasaponin c1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe