PubChemLite - Avenestergenin b2 (C37H52O6)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)CC(=O)C4C3(CC(C5(C4CC(C(C5)OC(=O)C6=CC=CC=C6)(C)C=O)C)O)C)C)C

InChI

InChI=1S/C37H52O6/c1-32(2)25-13-16-36(6)26(34(25,4)15-14-27(32)40)17-24(39)30-23-18-33(3,21-38)29(43-31(42)22-11-9-8-10-12-22)20-35(23,5)28(41)19-37(30,36)7/h8-12,21,23,25-30,40-41H,13-20H2,1-7H3

InChIKey

GQOZPIAGDDOAGV-UHFFFAOYSA-N

Compound name

(2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl) benzoate

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]+	593.38368	239.3
[M+Na]+	615.36562	243.9
[M-H]-	591.36912	242.3
[M+NH4]+	610.41022	255.6
[M+K]+	631.33956	239.3
[M+H-H2O]+	575.37366	227.2
[M+HCOO]-	637.37460	234.6
[M+CH3COO]-	651.39025	260.1
[M+Na-2H]-	613.35107	237.1
[M]+	592.37585	234.2
[M]-	592.37695	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.38368

239.3

[M+Na]+

615.36562

243.9

[M-H]-

591.36912

242.3

[M+NH4]+

610.41022

255.6

[M+K]+

631.33956

239.3

[M+H-H2O]+

575.37366

227.2

[M+HCOO]-

637.37460

234.6

[M+CH3COO]-

651.39025

260.1

[M+Na-2H]-

613.35107

237.1

[M]+

592.37585

234.2

[M]-

592.37695

234.2

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

Avenestergenin b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe