PubChemLite - Chembl5274895 (C28H43ClN2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/C/C(=C\C(=O)N1CC=CC1=O)/OC)OC

InChI

InChI=1S/C28H43ClN2O5/c1-5-6-7-8-10-14-24(35-3)15-11-9-12-16-26(32)30(2)22-23(21-29)19-25(36-4)20-28(34)31-18-13-17-27(31)33/h9,11,13,17,20-21,24H,5-8,10,12,14-16,18-19,22H2,1-4H3/b11-9+,23-21+,25-20+/t24-/m0/s1

InChIKey

TZHJOLWRRFAQDY-MEXJTVAISA-N

Compound name

(E,7S)-N-[(E,2E)-2-(chloromethylidene)-4-methoxy-6-oxo-6-(5-oxo-2H-pyrrol-1-yl)hex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide

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]+	523.29338	235.1
[M+Na]+	545.27532	234.7
[M-H]-	521.27882	235.9
[M+NH4]+	540.31992	242.1
[M+K]+	561.24926	229.8
[M+H-H2O]+	505.28336	226.7
[M+HCOO]-	567.28430	235.7
[M+CH3COO]-	581.29995	249.1
[M+Na-2H]-	543.26077	223.8
[M]+	522.28555	244.2
[M]-	522.28665	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.29338

235.1

[M+Na]+

545.27532

234.7

[M-H]-

521.27882

235.9

[M+NH4]+

540.31992

242.1

[M+K]+

561.24926

229.8

[M+H-H2O]+

505.28336

226.7

[M+HCOO]-

567.28430

235.7

[M+CH3COO]-

581.29995

249.1

[M+Na-2H]-

543.26077

223.8

[M]+

522.28555

244.2

[M]-

522.28665

244.2

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

Chembl5274895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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