PubChemLite - Phytolaccoside e (C42H66O16)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC

InChI

InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)

InChIKey

YRHWKFMGEDDGIJ-UHFFFAOYSA-N

Compound name

10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-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]+	827.44234	284.6
[M+Na]+	849.42428	286.0
[M-H]-	825.42778	279.9
[M+NH4]+	844.46888	284.2
[M+K]+	865.39822	275.8
[M+H-H2O]+	809.43232	275.0
[M+HCOO]-	871.43326	285.3
[M+CH3COO]-	885.44891	288.2
[M+Na-2H]-	847.40973	307.2
[M]+	826.43451	287.5
[M]-	826.43561	287.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.44234

284.6

[M+Na]+

849.42428

286.0

[M-H]-

825.42778

279.9

[M+NH4]+

844.46888

284.2

[M+K]+

865.39822

275.8

[M+H-H2O]+

809.43232

275.0

[M+HCOO]-

871.43326

285.3

[M+CH3COO]-

885.44891

288.2

[M+Na-2H]-

847.40973

307.2

[M]+

826.43451

287.5

[M]-

826.43561

287.5

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

Phytolaccoside e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe