PubChemLite - Schembl6844426 (C26H27ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)C(CN(C)CC2=CC3=C(S2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C)O

InChI

InChI=1S/C26H27ClN4O3S/c1-16-5-4-6-22(29-16)23(32)15-30(2)13-19-11-20-24(33)21(14-31(3)26(20)35-19)25(34)28-12-17-7-9-18(27)10-8-17/h4-11,14,23,32H,12-13,15H2,1-3H3,(H,28,34)

InChIKey

KQBDTUBJCWQMDV-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(6-methylpyridin-2-yl)ethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-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]+	511.15651	221.3
[M+Na]+	533.13845	229.3
[M-H]-	509.14195	230.3
[M+NH4]+	528.18305	228.9
[M+K]+	549.11239	222.4
[M+H-H2O]+	493.14649	212.0
[M+HCOO]-	555.14743	232.5
[M+CH3COO]-	569.16308	246.7
[M+Na-2H]-	531.12390	219.0
[M]+	510.14868	230.7
[M]-	510.14978	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.15651

221.3

[M+Na]+

533.13845

229.3

[M-H]-

509.14195

230.3

[M+NH4]+

528.18305

228.9

[M+K]+

549.11239

222.4

[M+H-H2O]+

493.14649

212.0

[M+HCOO]-

555.14743

232.5

[M+CH3COO]-

569.16308

246.7

[M+Na-2H]-

531.12390

219.0

[M]+

510.14868

230.7

[M]-

510.14978

230.7

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

Schembl6844426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe