PubChemLite - Chembl504568 (C34H35N3O4)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=C(C=C2)OC)/C(=O)[C@]3(C1)[C@H]([C@@H]4CCCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=C(C=C7)OC

InChI

InChI=1S/C34H35N3O4/c1-36-20-24(19-22-10-14-25(40-2)15-11-22)31(38)33(21-36)30(23-12-16-26(41-3)17-13-23)29-9-6-18-37(29)34(33)27-7-4-5-8-28(27)35-32(34)39/h4-5,7-8,10-17,19,29-30H,6,9,18,20-21H2,1-3H3,(H,35,39)/b24-19+/t29-,30-,33-,34-/m0/s1

InChIKey

VCFSCQYMNYCWSN-SIGVBVTPSA-N

Compound name

None

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]+	550.27004	237.1
[M+Na]+	572.25198	243.5
[M-H]-	548.25548	247.8
[M+NH4]+	567.29658	248.2
[M+K]+	588.22592	234.8
[M+H-H2O]+	532.26002	225.3
[M+HCOO]-	594.26096	245.4
[M+CH3COO]-	608.27661	242.4
[M+Na-2H]-	570.23743	227.4
[M]+	549.26221	233.5
[M]-	549.26331	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.27004

237.1

[M+Na]+

572.25198

243.5

[M-H]-

548.25548

247.8

[M+NH4]+

567.29658

248.2

[M+K]+

588.22592

234.8

[M+H-H2O]+

532.26002

225.3

[M+HCOO]-

594.26096

245.4

[M+CH3COO]-

608.27661

242.4

[M+Na-2H]-

570.23743

227.4

[M]+

549.26221

233.5

[M]-

549.26331

233.5

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

Chembl504568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe