PubChemLite - Ncgc00384763-01_c54h86o24_1-o-(3-{[hexopyranosyl-(1->3)-[hexopyranosyl-(1->4)]hexopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl)hexopyranose (C54H86O24)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C

InChI

InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-39(67)40(75-44-36(64)33(61)30(58)24(19-55)71-44)41(42(77-47)43(68)69)76-45-37(65)34(62)31(59)25(20-56)72-45/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)

InChIKey

PXGJYJGHNZFNDH-UHFFFAOYSA-N

Compound name

6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1119.5582	323.1
[M+Na]+	1141.5401	319.2
[M+NH4]+	1136.5847	321.9
[M+K]+	1157.5141	327.2
[M-H]-	1117.5436	316.9
[M+Na-2H]-	1139.5256	342.7
[M]+	1118.5504	321.1
[M]-	1118.5514	321.1

Ncgc00384763-01_c54h86o24_1-o-(3-{[hexopyranosyl-(1->3)-[hexopyranosyl-(1->4)]hexopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl)hexopyranose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe