PubChemLite - Ak 4 (C28H42N2O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1C2CC(O1)N3C=C(C(=O)N=C3O2)C

InChI

InChI=1S/C28H42N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(31)33-21-24-23-19-25(34-24)30-20-22(2)27(32)29-28(30)35-23/h7-8,10-11,20,23-25H,3-6,9,12-19,21H2,1-2H3/b8-7-,11-10-

InChIKey

KRQSFVLRBDGXFR-NQLNTKRDSA-N

Compound name

(4-methyl-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate

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]+	487.31668	228.0
[M+Na]+	509.29862	231.0
[M-H]-	485.30212	227.7
[M+NH4]+	504.34322	234.5
[M+K]+	525.27256	226.5
[M+H-H2O]+	469.30666	218.5
[M+HCOO]-	531.30760	237.6
[M+CH3COO]-	545.32325	241.7
[M+Na-2H]-	507.28407	224.8
[M]+	486.30885	237.2
[M]-	486.30995	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.31668

228.0

[M+Na]+

509.29862

231.0

[M-H]-

485.30212

227.7

[M+NH4]+

504.34322

234.5

[M+K]+

525.27256

226.5

[M+H-H2O]+

469.30666

218.5

[M+HCOO]-

531.30760

237.6

[M+CH3COO]-

545.32325

241.7

[M+Na-2H]-

507.28407

224.8

[M]+

486.30885

237.2

[M]-

486.30995

237.2

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

Ak 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe