PubChemLite - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester (C73H114O37)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4CCC5(C(C4(C)C=O)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)C)OC(=O)C)OC1C(C(C(C(O1)C)O)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)O)O)O)O)O)C)C)C)C(=O)O)O)O)O)O

InChI

InChI=1S/C73H114O37/c1-25-38(79)42(83)47(88)61(97-25)105-54-51(92)55(59(93)94)106-66(57(54)108-64-49(90)44(85)41(82)33(22-74)102-64)103-37-15-16-69(8)34(70(37,9)24-75)14-17-71(10)35(69)13-12-30-31-20-68(6,7)18-19-73(31,36(78)21-72(30,71)11)67(95)110-65-58(56(53(28(4)100-65)101-29(5)76)107-62-48(89)43(84)39(80)26(2)98-62)109-63-50(91)45(86)52(27(3)99-63)104-60-46(87)40(81)32(77)23-96-60/h12,24-28,31-58,60-66,74,77-92H,13-23H2,1-11H3,(H,93,94)

InChIKey

AOFARUOREYHOHG-UHFFFAOYSA-N

Compound name

6-[[8a-[5-acetyloxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1583.7112	394.0
[M+Na]+	1605.6931	398.7
[M-H]-	1581.6966	397.2
[M+NH4]+	1600.7377	396.3
[M+K]+	1621.6671	387.6
[M+H-H2O]+	1565.7012	398.6
[M+HCOO]-	1627.7021	394.5
[M+CH3COO]-	1641.7178	394.2
[M+Na-2H]-	1603.6786	423.4
[M]+	1582.7034	396.4
[M]-	1582.7044	396.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe