PubChemLite - Tcs-ox2-29 (C23H31N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3

InChI

InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3/t21-/m1/s1

InChIKey

COFVZFLCAOUMJT-OAQYLSRUSA-N

Compound name

(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one

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]+	398.24382	199.9
[M+Na]+	420.22576	203.4
[M-H]-	396.22926	203.6
[M+NH4]+	415.27036	208.7
[M+K]+	436.19970	199.9
[M+H-H2O]+	380.23380	189.5
[M+HCOO]-	442.23474	213.4
[M+CH3COO]-	456.25039	227.2
[M+Na-2H]-	418.21121	201.7
[M]+	397.23599	201.0
[M]-	397.23709	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.24382

199.9

[M+Na]+

420.22576

203.4

[M-H]-

396.22926

203.6

[M+NH4]+

415.27036

208.7

[M+K]+

436.19970

199.9

[M+H-H2O]+

380.23380

189.5

[M+HCOO]-

442.23474

213.4

[M+CH3COO]-

456.25039

227.2

[M+Na-2H]-

418.21121

201.7

[M]+

397.23599

201.0

[M]-

397.23709

201.0

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

Tcs-ox2-29

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe