PubChemLite - Tetronasin (C35H54O8)

Structural Information

Molecular Formula

SMILES

CC1CCCC(C1C(C)C(=C2C(=O)COC2=O)O)C=C(CO)C3C(CCC(O3)C=CC(C)C4C(CC(O4)C(C)OC)C)C

InChI

InChI=1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,19-25,27,29-30,33-34,36,38H,8-10,12,14-15,17-18H2,1-7H3

InChIKey

XZJAKURZQBNKKX-UHFFFAOYSA-N

Compound name

3-[1-hydroxy-2-[2-[3-hydroxy-2-[6-[3-[5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]prop-1-enyl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione

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]+	603.38918	245.4
[M+Na]+	625.37112	246.7
[M+NH4]+	620.41572	245.8
[M+K]+	641.34506	249.9
[M-H]-	601.37462	249.5
[M+Na-2H]-	623.35657	238.4
[M]+	602.38135	245.8
[M]-	602.38245	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.38918

245.4

[M+Na]+

625.37112

246.7

[M+NH4]+

620.41572

245.8

[M+K]+

641.34506

249.9

[M-H]-

601.37462

249.5

[M+Na-2H]-

623.35657

238.4

[M]+

602.38135

245.8

[M]-

602.38245

245.8

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

Tetronasin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe