PubChemLite - Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (C74H114O39)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)OC(=O)C)OC1C(C(C(C(O1)COC(=O)C)O)O)O)O)O)OC1C(C(C(CO1)O)O)O

InChI

InChI=1S/C74H114O39/c1-26-53(107-61-47(89)40(82)32(79)22-99-61)46(88)51(93)63(101-26)112-59-57(110-65-50(92)45(87)43(85)35(105-65)24-98-28(3)77)54(103-29(4)78)27(2)102-66(59)113-68(97)74-18-17-69(5,6)19-31(74)30-11-12-37-70(7)15-14-39(71(8,25-76)36(70)13-16-72(37,9)73(30,10)20-38(74)81)106-67-58(111-64-49(91)44(86)42(84)34(21-75)104-64)55(52(94)56(109-67)60(95)96)108-62-48(90)41(83)33(80)23-100-62/h11,25-27,31-59,61-67,75,79-94H,12-24H2,1-10H3,(H,95,96)

InChIKey

HQXVDKYGUHXBNZ-UHFFFAOYSA-N

Compound name

6-[[8a-[5-acetyloxy-4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1627.7010	399.6
[M+Na]+	1649.6829	403.6
[M-H]-	1625.6864	403.9
[M+NH4]+	1644.7275	401.7
[M+K]+	1665.6569	392.5
[M+H-H2O]+	1609.6910	403.2
[M+HCOO]-	1671.6919	399.9
[M+CH3COO]-	1685.7076	399.3
[M+Na-2H]-	1647.6684	428.5
[M]+	1626.6932	400.5
[M]-	1626.6942	400.5

Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe