PubChemLite - 28-glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] (C48H76O18)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

InChI

InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3

InChIKey

UTOALNGAUDOJKI-UHFFFAOYSA-N

Compound name

methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	941.51048	308.8
[M+Na]+	963.49242	309.8
[M-H]-	939.49592	304.4
[M+NH4]+	958.53702	308.4
[M+K]+	979.46636	299.7
[M+H-H2O]+	923.50046	301.5
[M+HCOO]-	985.50140	309.0
[M+CH3COO]-	999.51705	311.3
[M+Na-2H]-	961.47787	332.9
[M]+	940.50265	312.5
[M]-	940.50375	312.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

941.51048

308.8

[M+Na]+

963.49242

309.8

[M-H]-

939.49592

304.4

[M+NH4]+

958.53702

308.4

[M+K]+

979.46636

299.7

[M+H-H2O]+

923.50046

301.5

[M+HCOO]-

985.50140

309.0

[M+CH3COO]-

999.51705

311.3

[M+Na-2H]-

961.47787

332.9

[M]+

940.50265

312.5

[M]-

940.50375

312.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

28-glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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