PubChemLite - Chebi:184425 (C41H60O15)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)

InChIKey

JZICHZJWNUYONS-UHFFFAOYSA-N

Compound name

7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic 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]+	793.40053	281.2
[M+Na]+	815.38247	280.8
[M-H]-	791.38597	278.2
[M+NH4]+	810.42707	280.9
[M+K]+	831.35641	270.2
[M+H-H2O]+	775.39051	273.0
[M+HCOO]-	837.39145	282.1
[M+CH3COO]-	851.40710	285.0
[M+Na-2H]-	813.36792	303.2
[M]+	792.39270	287.9
[M]-	792.39380	287.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.40053

281.2

[M+Na]+

815.38247

280.8

[M-H]-

791.38597

278.2

[M+NH4]+

810.42707

280.9

[M+K]+

831.35641

270.2

[M+H-H2O]+

775.39051

273.0

[M+HCOO]-

837.39145

282.1

[M+CH3COO]-

851.40710

285.0

[M+Na-2H]-

813.36792

303.2

[M]+

792.39270

287.9

[M]-

792.39380

287.9

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

Chebi:184425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe