PubChemLite - Prosapogenin (C42H66O17)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1)CO)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

InChI

InChI=1S/C42H66O17/c1-37(2)10-11-41(36(55)59-34-31(52)29(50)27(48)23(17-44)57-34)12-13-42(18-45)19(20(41)14-37)6-7-24-38(3)15-21(46)32(53)40(5,25(38)8-9-39(24,42)4)35(54)58-33-30(51)28(49)26(47)22(16-43)56-33/h6,20-34,43-53H,7-18H2,1-5H3

InChIKey

YDQIRODFTJGGMP-UHFFFAOYSA-N

Compound name

bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

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]+	843.43728	278.2
[M+Na]+	865.41922	274.7
[M+NH4]+	860.46382	276.7
[M+K]+	881.39316	282.2
[M-H]-	841.42272	270.7
[M+Na-2H]-	863.40467	294.5
[M]+	842.42945	275.3
[M]-	842.43055	275.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.43728

278.2

[M+Na]+

865.41922

274.7

[M+NH4]+

860.46382

276.7

[M+K]+

881.39316

282.2

[M-H]-

841.42272

270.7

[M+Na-2H]-

863.40467

294.5

[M]+

842.42945

275.3

[M]-

842.43055

275.3

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

Prosapogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe