Aftobetin (C26H32N2O5)

Structural Information

Molecular Formula

SMILES

COCCOCCOCCOC(=O)/C(=C/C1=CC2=C(C=C1)C=C(C=C2)N3CCCCC3)/C#N

InChI

InChI=1S/C26H32N2O5/c1-30-11-12-31-13-14-32-15-16-33-26(29)24(20-27)18-21-5-6-23-19-25(8-7-22(23)17-21)28-9-3-2-4-10-28/h5-8,17-19H,2-4,9-16H2,1H3/b24-18+

InChIKey

NRZNTGUFHSJBTD-HKOYGPOVSA-N

Compound name

2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate

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]+	453.238376	207.6
[M+Na]+	475.220318	211.4
[M-H]-	451.223824	209.5
[M+NH4]+	470.264923	213.8
[M+K]+	491.194258	204.7
[M+H-H2O]+	435.228360	190.5
[M+HCOO]-	497.229301	218.3
[M+CH3COO]-	511.244951	238.4
[M+Na-2H]-	473.205766	206.1
[M]+	452.23055142	204.8
[M]-	452.23164858	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.238376

207.6

[M+Na]+

475.220318

211.4

[M-H]-

451.223824

209.5

[M+NH4]+

470.264923

213.8

[M+K]+

491.194258

204.7

[M+H-H2O]+

435.228360

190.5

[M+HCOO]-

497.229301

218.3

[M+CH3COO]-

511.244951

238.4

[M+Na-2H]-

473.205766

206.1

[M]+

452.23055142

204.8

[M]-

452.23164858

204.8

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

Aftobetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe