PubChemLite - Araliasaponin i (C47H76O18)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

InChI

InChI=1S/C47H76O18/c1-42(2)14-15-47(41(59)65-40-35(57)33(55)31(53)25(19-49)62-40)22(16-42)21-8-9-27-44(5)12-11-29(43(3,4)26(44)10-13-45(27,6)46(21,7)17-28(47)51)63-38-36(58)37(23(50)20-60-38)64-39-34(56)32(54)30(52)24(18-48)61-39/h8,22-40,48-58H,9-20H2,1-7H3

InChIKey

DYJBTUINEBYYQT-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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]+	929.51048	304.2
[M+Na]+	951.49242	305.9
[M-H]-	927.49592	298.9
[M+NH4]+	946.53702	303.8
[M+K]+	967.46636	296.8
[M+H-H2O]+	911.50046	297.9
[M+HCOO]-	973.50140	304.5
[M+CH3COO]-	987.51705	306.9
[M+Na-2H]-	949.47787	328.5
[M]+	928.50265	306.5
[M]-	928.50375	306.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.51048

304.2

[M+Na]+

951.49242

305.9

[M-H]-

927.49592

298.9

[M+NH4]+

946.53702

303.8

[M+K]+

967.46636

296.8

[M+H-H2O]+

911.50046

297.9

[M+HCOO]-

973.50140

304.5

[M+CH3COO]-

987.51705

306.9

[M+Na-2H]-

949.47787

328.5

[M]+

928.50265

306.5

[M]-

928.50375

306.5

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

Araliasaponin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe