PubChemLite - Eciruciclib (C27H33FN8)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(N(N=C5C=C4)C)C(C)C)F

InChI

InChI=1S/C27H33FN8/c1-5-35-10-12-36(13-11-35)17-19-6-9-24(29-15-19)31-27-30-16-22(28)25(32-27)20-7-8-23-21(14-20)26(18(2)3)34(4)33-23/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H,29,30,31,32)

InChIKey

RLRQXKXWZNPYRB-UHFFFAOYSA-N

Compound name

N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

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]+	489.28850	226.6
[M+Na]+	511.27044	234.2
[M-H]-	487.27394	230.1
[M+NH4]+	506.31504	226.5
[M+K]+	527.24438	223.3
[M+H-H2O]+	471.27848	210.3
[M+HCOO]-	533.27942	235.4
[M+CH3COO]-	547.29507	230.9
[M+Na-2H]-	509.25589	223.9
[M]+	488.28067	225.3
[M]-	488.28177	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28850

226.6

[M+Na]+

511.27044

234.2

[M-H]-

487.27394

230.1

[M+NH4]+

506.31504

226.5

[M+K]+

527.24438

223.3

[M+H-H2O]+

471.27848

210.3

[M+HCOO]-

533.27942

235.4

[M+CH3COO]-

547.29507

230.9

[M+Na-2H]-

509.25589

223.9

[M]+

488.28067

225.3

[M]-

488.28177

225.3

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

Eciruciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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