PubChemLite - S65487 (C41H41ClN6O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(N1C)C2=C(C=CC(=C2)Cl)C(=O)N3CC4=CC=CC=C4C[C@H]3CN5CCOCC5)C(=O)N(C6=CC=C(C=C6)O)C7=C(N(C(=C7)C#N)C)C

InChI

InChI=1S/C41H41ClN6O4/c1-26-36(41(51)48(31-10-12-34(49)13-11-31)38-21-32(23-43)44(3)27(38)2)22-39(45(26)4)37-20-30(42)9-14-35(37)40(50)47-24-29-8-6-5-7-28(29)19-33(47)25-46-15-17-52-18-16-46/h5-14,20-22,33,49H,15-19,24-25H2,1-4H3/t33-/m0/s1

InChIKey

VNNWQLOUMFCVJD-XIFFEERXSA-N

Compound name

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

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]+	717.29508	269.6
[M+Na]+	739.27702	275.6
[M-H]-	715.28052	278.6
[M+NH4]+	734.32162	263.8
[M+K]+	755.25096	265.0
[M+H-H2O]+	699.28506	248.8
[M+HCOO]-	761.28600	269.7
[M+CH3COO]-	775.30165	269.6
[M+Na-2H]-	737.26247	255.9
[M]+	716.28725	266.0
[M]-	716.28835	266.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.29508

269.6

[M+Na]+

739.27702

275.6

[M-H]-

715.28052

278.6

[M+NH4]+

734.32162

263.8

[M+K]+

755.25096

265.0

[M+H-H2O]+

699.28506

248.8

[M+HCOO]-

761.28600

269.7

[M+CH3COO]-

775.30165

269.6

[M+Na-2H]-

737.26247

255.9

[M]+

716.28725

266.0

[M]-

716.28835

266.0

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

S65487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe