PubChemLite - Avenestergenin a1 (C38H55NO7)

Structural Information

Molecular Formula

SMILES

CC12CCC(C(C1CCC3(C2CC(=O)C4C3(CC(C5(C4CC(C(C5)OC(=O)C6=CC=CC=C6NC)(C)C=O)C)O)C)C)(C)CO)O

InChI

InChI=1S/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3

InChIKey

DESUBBPDSFNHTF-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] 2-(methylamino)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]+	638.40508	246.0
[M+Na]+	660.38702	249.5
[M-H]-	636.39052	247.2
[M+NH4]+	655.43162	259.7
[M+K]+	676.36096	246.1
[M+H-H2O]+	620.39506	235.5
[M+HCOO]-	682.39600	240.4
[M+CH3COO]-	696.41165	269.9
[M+Na-2H]-	658.37247	244.9
[M]+	637.39725	241.4
[M]-	637.39835	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.40508

246.0

[M+Na]+

660.38702

249.5

[M-H]-

636.39052

247.2

[M+NH4]+

655.43162

259.7

[M+K]+

676.36096

246.1

[M+H-H2O]+

620.39506

235.5

[M+HCOO]-

682.39600

240.4

[M+CH3COO]-

696.41165

269.9

[M+Na-2H]-

658.37247

244.9

[M]+

637.39725

241.4

[M]-

637.39835

241.4

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

Avenestergenin a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe