PubChemLite - Pitheduloside a (C41H66O13)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C(=O)O)C

InChI

InChI=1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)43)54-34-32(48)30(46)29(45)23(53-34)19-52-33-31(47)28(44)22(42)18-51-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50)

InChIKey

YOFVOAYCIARLQE-UHFFFAOYSA-N

Compound name

5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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]+	767.45758	276.9
[M+Na]+	789.43952	279.5
[M-H]-	765.44302	271.6
[M+NH4]+	784.48412	276.8
[M+K]+	805.41346	269.1
[M+H-H2O]+	749.44756	267.4
[M+HCOO]-	811.44850	278.1
[M+CH3COO]-	825.46415	281.2
[M+Na-2H]-	787.42497	299.6
[M]+	766.44975	280.6
[M]-	766.45085	280.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.45758

276.9

[M+Na]+

789.43952

279.5

[M-H]-

765.44302

271.6

[M+NH4]+

784.48412

276.8

[M+K]+

805.41346

269.1

[M+H-H2O]+

749.44756

267.4

[M+HCOO]-

811.44850

278.1

[M+CH3COO]-

825.46415

281.2

[M+Na-2H]-

787.42497

299.6

[M]+

766.44975

280.6

[M]-

766.45085

280.6

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

Pitheduloside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe