PubChemLite - 3-({2-[(4-{[6-(cyclohexylmethoxy)-9h-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol (C23H32N6O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)S(=O)(=O)CCNCCCO

InChI

InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)

InChIKey

AMFGILNPFBVREA-UHFFFAOYSA-N

Compound name

3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-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]+	489.22786	208.1
[M+Na]+	511.20980	211.5
[M-H]-	487.21330	210.1
[M+NH4]+	506.25440	210.8
[M+K]+	527.18374	204.3
[M+H-H2O]+	471.21784	197.7
[M+HCOO]-	533.21878	217.1
[M+CH3COO]-	547.23443	234.1
[M+Na-2H]-	509.19525	211.7
[M]+	488.22003	208.7
[M]-	488.22113	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.22786

208.1

[M+Na]+

511.20980

211.5

[M-H]-

487.21330

210.1

[M+NH4]+

506.25440

210.8

[M+K]+

527.18374

204.3

[M+H-H2O]+

471.21784

197.7

[M+HCOO]-

533.21878

217.1

[M+CH3COO]-

547.23443

234.1

[M+Na-2H]-

509.19525

211.7

[M]+

488.22003

208.7

[M]-

488.22113

208.7

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

3-({2-[(4-{[6-(cyclohexylmethoxy)-9h-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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