PubChemLite - Neoannonin b (C37H66O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3=CC(OC3=O)C)O)O

InChI

InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3

InChIKey

SOAPDULPHQDKCM-UHFFFAOYSA-N

Compound name

4-[11-hydroxy-11-[5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one

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]+	607.49324	260.3
[M+Na]+	629.47518	261.6
[M+NH4]+	624.51978	261.8
[M+K]+	645.44912	261.5
[M-H]-	605.47868	263.9
[M+Na-2H]-	627.46063	253.7
[M]+	606.48541	260.8
[M]-	606.48651	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.49324

260.3

[M+Na]+

629.47518

261.6

[M+NH4]+

624.51978

261.8

[M+K]+

645.44912

261.5

[M-H]-

605.47868

263.9

[M+Na-2H]-

627.46063

253.7

[M]+

606.48541

260.8

[M]-

606.48651

260.8

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

Neoannonin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe