PubChemLite - Avenestergenin a2 (C37H52O7)

Structural Information

Molecular Formula

SMILES

CC12CCC(C(C1CCC3(C2CC(=O)C4C3(CC(C5(C4CC(C(C5)OC(=O)C6=CC=CC=C6)(C)C=O)C)O)C)C)(C)CO)O

InChI

InChI=1S/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3

InChIKey

JRDPVKHVHJVBRF-UHFFFAOYSA-N

Compound name

[2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-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]+	609.37858	239.4
[M+Na]+	631.36052	245.4
[M+NH4]+	626.40512	252.1
[M+K]+	647.33446	229.5
[M-H]-	607.36402	241.1
[M+Na-2H]-	629.34597	243.1
[M]+	608.37075	241.4
[M]-	608.37185	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.37858

239.4

[M+Na]+

631.36052

245.4

[M+NH4]+

626.40512

252.1

[M+K]+

647.33446

229.5

[M-H]-

607.36402

241.1

[M+Na-2H]-

629.34597

243.1

[M]+

608.37075

241.4

[M]-

608.37185

241.4

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

Avenestergenin a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe