PubChemLite - Araliasaponin ii (aralia elata) (C47H76O19)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)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/C47H76O19/c1-42(2)13-14-47(41(60)66-40-35(58)33(56)31(54)25(18-49)63-40)22(15-42)21-7-8-27-43(3)11-10-29(44(4,20-50)26(43)9-12-45(27,5)46(21,6)16-28(47)52)64-38-36(59)37(23(51)19-61-38)65-39-34(57)32(55)30(53)24(17-48)62-39/h7,22-40,48-59H,8-20H2,1-6H3

InChIKey

YDZLBSWZAGVYGM-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-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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]+	945.50538	305.4
[M+Na]+	967.48732	306.8
[M-H]-	943.49082	300.0
[M+NH4]+	962.53192	304.9
[M+K]+	983.46126	298.3
[M+H-H2O]+	927.49536	299.3
[M+HCOO]-	989.49630	305.5
[M+CH3COO]-	1003.5120	307.9
[M+Na-2H]-	965.47277	329.6
[M]+	944.49755	306.7
[M]-	944.49865	306.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

945.50538

305.4

[M+Na]+

967.48732

306.8

[M-H]-

943.49082

300.0

[M+NH4]+

962.53192

304.9

[M+K]+

983.46126

298.3

[M+H-H2O]+

927.49536

299.3

[M+HCOO]-

989.49630

305.5

[M+CH3COO]-

1003.5120

307.9

[M+Na-2H]-

965.47277

329.6

[M]+

944.49755

306.7

[M]-

944.49865

306.7

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

Araliasaponin ii (aralia elata)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe