PubChemLite - 28-glucosyl-19(29)-dehydroursolic acid 3-arabinoside (C41H64O12)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1=C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3

InChIKey

TXWFEKCXGJREKU-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	749.44704	273.9
[M+Na]+	771.42898	276.2
[M-H]-	747.43248	268.3
[M+NH4]+	766.47358	273.7
[M+K]+	787.40292	266.8
[M+H-H2O]+	731.43702	264.1
[M+HCOO]-	793.43796	275.1
[M+CH3COO]-	807.45361	278.3
[M+Na-2H]-	769.41443	296.7
[M]+	748.43921	278.3
[M]-	748.44031	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.44704

273.9

[M+Na]+

771.42898

276.2

[M-H]-

747.43248

268.3

[M+NH4]+

766.47358

273.7

[M+K]+

787.40292

266.8

[M+H-H2O]+

731.43702

264.1

[M+HCOO]-

793.43796

275.1

[M+CH3COO]-

807.45361

278.3

[M+Na-2H]-

769.41443

296.7

[M]+

748.43921

278.3

[M]-

748.44031

278.3

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

28-glucosyl-19(29)-dehydroursolic acid 3-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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