PubChemLite - Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (C74H116O39)

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)CO)O)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)C(=O)O)O)O)O)O

InChI

InChI=1S/C74H116O39/c1-25-38(81)43(86)47(90)61(99-25)108-55-51(94)56(60(96)97)109-67(58(55)111-64-50(93)46(89)42(85)33(23-77)105-64)106-37-14-15-70(7)34(71(37,8)24-78)13-16-72(9)35(70)12-11-29-30-19-69(5,6)17-18-74(30,36(80)20-73(29,72)10)68(98)113-66-59(57(53(27(3)101-66)102-28(4)79)110-63-49(92)45(88)41(84)32(22-76)104-63)112-65-52(95)54(39(82)26(2)100-65)107-62-48(91)44(87)40(83)31(21-75)103-62/h11,24-27,30-59,61-67,75-77,80-95H,12-23H2,1-10H3,(H,96,97)

InChIKey

KPVWVXXXAFTINI-UHFFFAOYSA-N

Compound name

6-[[8a-[5-acetyloxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]+	1629.7167	397.1
[M+Na]+	1651.6986	402.6
[M-H]-	1627.7021	401.2
[M+NH4]+	1646.7432	399.7
[M+K]+	1667.6726	391.1
[M+H-H2O]+	1611.7067	401.9
[M+HCOO]-	1673.7076	397.8
[M+CH3COO]-	1687.7233	397.3
[M+Na-2H]-	1649.6841	426.4
[M]+	1628.7089	397.8
[M]-	1628.7099	397.8

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe