PubChemLite - Bms-181885 (C25H28N6O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C1=O)NC2=CC3=C(C=C2)NC=C3CCCN4CCN(CC4)C5=NC=NC=C5OC

InChI

InChI=1S/C25H28N6O3/c1-16-22(24(33)23(16)32)29-18-5-6-20-19(12-18)17(13-27-20)4-3-7-30-8-10-31(11-9-30)25-21(34-2)14-26-15-28-25/h5-6,12-15,27,29H,3-4,7-11H2,1-2H3

InChIKey

HCXROGVQIBVJTA-UHFFFAOYSA-N

Compound name

3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]amino]-4-methylcyclobut-3-ene-1,2-dione

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]+	461.22958	214.8
[M+Na]+	483.21152	221.3
[M-H]-	459.21502	220.5
[M+NH4]+	478.25612	211.8
[M+K]+	499.18546	216.4
[M+H-H2O]+	443.21956	195.8
[M+HCOO]-	505.22050	228.1
[M+CH3COO]-	519.23615	220.5
[M+Na-2H]-	481.19697	213.4
[M]+	460.22175	224.7
[M]-	460.22285	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.22958

214.8

[M+Na]+

483.21152

221.3

[M-H]-

459.21502

220.5

[M+NH4]+

478.25612

211.8

[M+K]+

499.18546

216.4

[M+H-H2O]+

443.21956

195.8

[M+HCOO]-

505.22050

228.1

[M+CH3COO]-

519.23615

220.5

[M+Na-2H]-

481.19697

213.4

[M]+

460.22175

224.7

[M]-

460.22285

224.7

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

Bms-181885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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