PubChemLite - Schidigerasaponin e1 (C44H70O18)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1

InChI

InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h18-28,30-41,45-47,49-54H,5-17H2,1-4H3

InChIKey

AADIIQJBIMAADJ-UHFFFAOYSA-N

Compound name

16-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

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	289.1
[M+Na]+	909.44546	286.5
[M+NH4]+	904.49006	287.3
[M+K]+	925.41940	295.4
[M-H]-	885.44896	281.6
[M+Na-2H]-	907.43091	301.5
[M]+	886.45569	286.1
[M]-	886.45679	286.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.46352

289.1

[M+Na]+

909.44546

286.5

[M+NH4]+

904.49006

287.3

[M+K]+

925.41940

295.4

[M-H]-

885.44896

281.6

[M+Na-2H]-

907.43091

301.5

[M]+

886.45569

286.1

[M]-

886.45679

286.1

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

Schidigerasaponin e1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe