PubChemLite - Chembl512972 (C34H35N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1/C=C/2\CN(C[C@@]3(C2=O)[C@H]([C@@H]4CCCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=CC=C7C)C

InChI

InChI=1S/C34H35N3O2/c1-22-11-4-6-13-24(22)19-25-20-36(3)21-33(31(25)38)30(26-14-7-5-12-23(26)2)29-17-10-18-37(29)34(33)27-15-8-9-16-28(27)35-32(34)39/h4-9,11-16,19,29-30H,10,17-18,20-21H2,1-3H3,(H,35,39)/b25-19+/t29-,30-,33-,34-/m0/s1

InChIKey

LNKKSTPPCSCVAQ-UBNCJOPISA-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]+	518.28023	233.2
[M+Na]+	540.26217	240.5
[M-H]-	516.26567	243.9
[M+NH4]+	535.30677	245.9
[M+K]+	556.23611	229.8
[M+H-H2O]+	500.27021	221.2
[M+HCOO]-	562.27115	241.4
[M+CH3COO]-	576.28680	238.8
[M+Na-2H]-	538.24762	222.5
[M]+	517.27240	226.9
[M]-	517.27350	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.28023

233.2

[M+Na]+

540.26217

240.5

[M-H]-

516.26567

243.9

[M+NH4]+

535.30677

245.9

[M+K]+

556.23611

229.8

[M+H-H2O]+

500.27021

221.2

[M+HCOO]-

562.27115

241.4

[M+CH3COO]-

576.28680

238.8

[M+Na-2H]-

538.24762

222.5

[M]+

517.27240

226.9

[M]-

517.27350

226.9

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

Chembl512972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe