PubChemLite - Tak-779 (C33H39N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2

InChI

InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1

InChIKey

XNHZXMPLVSJQFK-UHFFFAOYSA-O

Compound name

dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium

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]+	496.30843	230.3
[M+Na]+	518.29037	229.8
[M-H]-	494.29387	243.7
[M+NH4]+	513.33497	235.2
[M+K]+	534.26431	224.6
[M+H-H2O]+	478.29841	222.5
[M+HCOO]-	540.29935	243.8
[M+CH3COO]-	554.31500	241.5
[M+Na-2H]-	516.27582	232.1
[M]+	495.30060	222.4
[M]-	495.30170	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.30843

230.3

[M+Na]+

518.29037

229.8

[M-H]-

494.29387

243.7

[M+NH4]+

513.33497

235.2

[M+K]+

534.26431

224.6

[M+H-H2O]+

478.29841

222.5

[M+HCOO]-

540.29935

243.8

[M+CH3COO]-

554.31500

241.5

[M+Na-2H]-

516.27582

232.1

[M]+

495.30060

222.4

[M]-

495.30170

222.4

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

Tak-779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe