PubChemLite - 28-[rhamnosyl-(1->2)-[b-d-glucosyl-(1->3)]-[2r-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] (C66H104O31)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)OC1C(OC(C(C1OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)C)O)O)O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C(=O)OC)C

InChI

InChI=1S/C66H104O31/c1-11-26(2)53(83)92-47-28(4)88-58(51(96-54-44(78)39(73)36(70)27(3)87-54)50(47)95-56-46(80)41(75)38(72)32(24-68)90-56)97-60(85)66-20-18-61(5,59(84)86-10)22-30(66)29-12-13-34-62(6)16-15-35(63(7,25-69)33(62)14-17-65(34,9)64(29,8)19-21-66)91-57-49(43(77)42(76)48(93-57)52(81)82)94-55-45(79)40(74)37(71)31(23-67)89-55/h12,26-28,30-51,54-58,67-80H,11,13-25H2,1-10H3,(H,81,82)

InChIKey

BMXDKWQTQUHZDL-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-6-[[4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,11,14b-pentamethyl-8a-[6-methyl-5-(2-methylbutanoyloxy)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1393.6634	378.1
[M+Na]+	1415.6453	378.8
[M-H]-	1391.6488	379.5
[M+NH4]+	1410.6899	378.7
[M+K]+	1431.6193	368.6
[M+H-H2O]+	1375.6534	376.5
[M+HCOO]-	1437.6543	377.5
[M+CH3COO]-	1451.6700	377.8
[M+Na-2H]-	1413.6308	406.5
[M]+	1392.6556	380.2
[M]-	1392.6566	380.2

28-[rhamnosyl-(1->2)-[b-d-glucosyl-(1->3)]-[2r-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe