PubChemLite - Ntrc 0066-0 (C33H39N7O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=CC=C1)CC)NC(=O)C2=C3CCC4=CN=C(N=C4N3C=C2)NC5=C(C=C(C=C5)N6CCN(CC6)C)OC

InChI

InChI=1S/C33H39N7O2/c1-5-22-8-7-9-23(6-2)30(22)36-32(41)26-14-15-40-28(26)13-10-24-21-34-33(37-31(24)40)35-27-12-11-25(20-29(27)42-4)39-18-16-38(3)17-19-39/h7-9,11-12,14-15,20-21H,5-6,10,13,16-19H2,1-4H3,(H,36,41)(H,34,35,37)

InChIKey

HGEIUFJVGHMGRR-UHFFFAOYSA-N

Compound name

N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

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]+	566.32378	242.0
[M+Na]+	588.30572	245.2
[M-H]-	564.30922	248.7
[M+NH4]+	583.35032	241.3
[M+K]+	604.27966	236.4
[M+H-H2O]+	548.31376	226.3
[M+HCOO]-	610.31470	250.7
[M+CH3COO]-	624.33035	244.7
[M+Na-2H]-	586.29117	238.6
[M]+	565.31595	239.9
[M]-	565.31705	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.32378

242.0

[M+Na]+

588.30572

245.2

[M-H]-

564.30922

248.7

[M+NH4]+

583.35032

241.3

[M+K]+

604.27966

236.4

[M+H-H2O]+

548.31376

226.3

[M+HCOO]-

610.31470

250.7

[M+CH3COO]-

624.33035

244.7

[M+Na-2H]-

586.29117

238.6

[M]+

565.31595

239.9

[M]-

565.31705

239.9

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

Ntrc 0066-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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