28-glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside (C41H64O13)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)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/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-35,42-49H,2,8-19H2,1,3-6H3

InChIKey

LJCUOMZSVKPSBW-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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]+	765.441976	274.7
[M+Na]+	787.423918	276.8
[M-H]-	763.427424	268.9
[M+NH4]+	782.468523	274.4
[M+K]+	803.397858	267.9
[M+H-H2O]+	747.431960	265.0
[M+HCOO]-	809.432901	275.7
[M+CH3COO]-	823.448551	278.9
[M+Na-2H]-	785.409366	297.4
[M]+	764.43415142	278.3
[M]-	764.43524858	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.441976

274.7

[M+Na]+

787.423918

276.8

[M-H]-

763.427424

268.9

[M+NH4]+

782.468523

274.4

[M+K]+

803.397858

267.9

[M+H-H2O]+

747.431960

265.0

[M+HCOO]-

809.432901

275.7

[M+CH3COO]-

823.448551

278.9

[M+Na-2H]-

785.409366

297.4

[M]+

764.43415142

278.3

[M]-

764.43524858

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-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe