PubChemLite - 873225-46-8 (C28H29N5OS)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5

InChI

InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)

InChIKey

BWZJBXAPRCVCKQ-UHFFFAOYSA-N

Compound name

[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

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]+	484.21658	211.2
[M+Na]+	506.19852	216.1
[M-H]-	482.20202	222.2
[M+NH4]+	501.24312	217.1
[M+K]+	522.17246	208.0
[M+H-H2O]+	466.20656	199.5
[M+HCOO]-	528.20750	221.2
[M+CH3COO]-	542.22315	217.5
[M+Na-2H]-	504.18397	206.9
[M]+	483.20875	207.9
[M]-	483.20985	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.21658

211.2

[M+Na]+

506.19852

216.1

[M-H]-

482.20202

222.2

[M+NH4]+

501.24312

217.1

[M+K]+

522.17246

208.0

[M+H-H2O]+

466.20656

199.5

[M+HCOO]-

528.20750

221.2

[M+CH3COO]-

542.22315

217.5

[M+Na-2H]-

504.18397

206.9

[M]+

483.20875

207.9

[M]-

483.20985

207.9

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

873225-46-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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