PubChemLite - Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester (C77H120O41)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)OC5C(C(C(CO5)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C1(CCC(C(C1CCC9(C8(CC7O)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)OC(=O)C)O)O)O

InChI

InChI=1S/C77H120O41/c1-26-40(85)44(89)49(94)66(105-26)115-59-55(108-29(4)80)28(3)107-69(61(59)117-67-51(96)46(91)54(27(2)106-67)111-65-53(98)56(34(83)24-104-65)112-63-47(92)41(86)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-60(116-68-50(95)45(90)43(88)35(21-78)109-68)57(52(97)58(114-70)62(99)100)113-64-48(93)42(87)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100)

InChIKey

VSFWYUONHSEVOI-UHFFFAOYSA-N

Compound name

6-[[8a-[5-acetyloxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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]+	1701.7378	402.0
[M+Na]+	1723.7197	408.4
[M-H]-	1699.7232	406.8
[M+NH4]+	1718.7643	405.0
[M+K]+	1739.6937	396.9
[M+H-H2O]+	1683.7278	407.8
[M+HCOO]-	1745.7287	403.0
[M+CH3COO]-	1759.7444	402.2
[M+Na-2H]-	1721.7052	431.0
[M]+	1700.7300	404.0
[M]-	1700.7310	404.0

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe