PubChemLite - Werner syndrome recq helicase-in-1 (C31H31ClF3N9O5)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=O)N2C(=NC(=N2)C3=CCOCC3)N1CC(=O)NC4=C(C=C(C=C4)C(F)(F)F)Cl)N5CCN(CC5)C(=O)C6=NC=NC(=C6O)C

InChI

InChI=1S/C31H31ClF3N9O5/c1-3-22-25(41-8-10-42(11-9-41)28(47)24-26(46)17(2)36-16-37-24)29(48)44-30(39-27(40-44)18-6-12-49-13-7-18)43(22)15-23(45)38-21-5-4-19(14-20(21)32)31(33,34)35/h4-6,14,16,46H,3,7-13,15H2,1-2H3,(H,38,45)

InChIKey

XKYVECRUZPCRQR-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

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]+	702.21614	261.9
[M+Na]+	724.19808	268.4
[M-H]-	700.20158	265.1
[M+NH4]+	719.24268	250.4
[M+K]+	740.17202	259.9
[M+H-H2O]+	684.20612	244.2
[M+HCOO]-	746.20706	256.1
[M+CH3COO]-	760.22271	261.8
[M+Na-2H]-	722.18353	255.6
[M]+	701.20831	261.1
[M]-	701.20941	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.21614

261.9

[M+Na]+

724.19808

268.4

[M-H]-

700.20158

265.1

[M+NH4]+

719.24268

250.4

[M+K]+

740.17202

259.9

[M+H-H2O]+

684.20612

244.2

[M+HCOO]-

746.20706

256.1

[M+CH3COO]-

760.22271

261.8

[M+Na-2H]-

722.18353

255.6

[M]+

701.20831

261.1

[M]-

701.20941

261.1

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

Werner syndrome recq helicase-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe