PubChemLite - Ulecaciclib (C25H33FN8S)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=C(N=C(S4)NC5CCCC5)C)F

InChI

InChI=1S/C25H33FN8S/c1-3-33-10-12-34(13-11-33)16-18-8-9-21(27-14-18)31-24-28-15-20(26)22(32-24)23-17(2)29-25(35-23)30-19-6-4-5-7-19/h8-9,14-15,19H,3-7,10-13,16H2,1-2H3,(H,29,30)(H,27,28,31,32)

InChIKey

POFVJRKJJBFPII-UHFFFAOYSA-N

Compound name

N-cyclopentyl-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methyl-1,3-thiazol-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]+	497.26058	213.9
[M+Na]+	519.24252	219.2
[M-H]-	495.24602	220.9
[M+NH4]+	514.28712	216.4
[M+K]+	535.21646	210.2
[M+H-H2O]+	479.25056	200.5
[M+HCOO]-	541.25150	221.9
[M+CH3COO]-	555.26715	218.9
[M+Na-2H]-	517.22797	207.3
[M]+	496.25275	210.1
[M]-	496.25385	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.26058

213.9

[M+Na]+

519.24252

219.2

[M-H]-

495.24602

220.9

[M+NH4]+

514.28712

216.4

[M+K]+

535.21646

210.2

[M+H-H2O]+

479.25056

200.5

[M+HCOO]-

541.25150

221.9

[M+CH3COO]-

555.26715

218.9

[M+Na-2H]-

517.22797

207.3

[M]+

496.25275

210.1

[M]-

496.25385

210.1

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

Ulecaciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe