PubChemLite - Tacaciclib (C30H36N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C1=CC=CC(=C1)C2=CN=C(C=C2)NC(=O)/C=C/CN3CCOCC3)C(=O)NC4=NNC(=C4)C5CC5

InChI

InChI=1S/C30H36N6O3/c1-20(2)29(30(38)33-27-18-25(34-35-27)21-8-9-21)23-6-3-5-22(17-23)24-10-11-26(31-19-24)32-28(37)7-4-12-36-13-15-39-16-14-36/h3-7,10-11,17-21,29H,8-9,12-16H2,1-2H3,(H,31,32,37)(H2,33,34,35,38)/b7-4+/t29-/m0/s1

InChIKey

CVAXNGIXLUILFO-KPGJNUASSA-N

Compound name

(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyridin-3-yl]phenyl]butanamide

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]+	529.29218	224.6
[M+Na]+	551.27412	225.4
[M-H]-	527.27762	232.9
[M+NH4]+	546.31872	218.4
[M+K]+	567.24806	218.5
[M+H-H2O]+	511.28216	212.9
[M+HCOO]-	573.28310	235.4
[M+CH3COO]-	587.29875	227.5
[M+Na-2H]-	549.25957	219.9
[M]+	528.28435	222.0
[M]-	528.28545	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.29218

224.6

[M+Na]+

551.27412

225.4

[M-H]-

527.27762

232.9

[M+NH4]+

546.31872

218.4

[M+K]+

567.24806

218.5

[M+H-H2O]+

511.28216

212.9

[M+HCOO]-

573.28310

235.4

[M+CH3COO]-

587.29875

227.5

[M+Na-2H]-

549.25957

219.9

[M]+

528.28435

222.0

[M]-

528.28545

222.0

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

Tacaciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe