PubChemLite - 159872-58-9 (C30H40N6O2)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=CC(=NC(=N2)N3CCCC3)N4CCCN(CC4)CC(COC5=CC6=CC=CC=C6C=C5)O

InChI

InChI=1S/C30H40N6O2/c37-26(23-38-27-11-10-24-8-1-2-9-25(24)20-27)22-33-12-7-17-35(19-18-33)29-21-28(34-13-3-4-14-34)31-30(32-29)36-15-5-6-16-36/h1-2,8-11,20-21,26,37H,3-7,12-19,22-23H2

InChIKey

ZFUOHDJYHJSQMK-UHFFFAOYSA-N

Compound name

1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol

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]+	517.32858	225.3
[M+Na]+	539.31052	225.1
[M-H]-	515.31402	232.0
[M+NH4]+	534.35512	225.1
[M+K]+	555.28446	220.5
[M+H-H2O]+	499.31856	208.3
[M+HCOO]-	561.31950	229.3
[M+CH3COO]-	575.33515	227.2
[M+Na-2H]-	537.29597	216.7
[M]+	516.32075	214.8
[M]-	516.32185	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.32858

225.3

[M+Na]+

539.31052

225.1

[M-H]-

515.31402

232.0

[M+NH4]+

534.35512

225.1

[M+K]+

555.28446

220.5

[M+H-H2O]+

499.31856

208.3

[M+HCOO]-

561.31950

229.3

[M+CH3COO]-

575.33515

227.2

[M+Na-2H]-

537.29597

216.7

[M]+

516.32075

214.8

[M]-

516.32185

214.8

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

159872-58-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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