PubChemLite - Dinaciclib (C21H28N6O2)

Structural Information

Molecular Formula

SMILES

CCC1=C2N=C(C=C(N2N=C1)NCC3=C[N+](=CC=C3)[O-])N4CCCC[C@H]4CCO

InChI

InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1

InChIKey

PIMQWRZWLQKKBJ-SFHVURJKSA-N

Compound name

2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

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]+	397.23468	196.2
[M+Na]+	419.21662	210.9
[M+NH4]+	414.26122	201.8
[M+K]+	435.19056	207.2
[M-H]-	395.22012	200.7
[M+Na-2H]-	417.20207	202.3
[M]+	396.22685	199.4
[M]-	396.22795	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.23468

196.2

[M+Na]+

419.21662

210.9

[M+NH4]+

414.26122

201.8

[M+K]+

435.19056

207.2

[M-H]-

395.22012

200.7

[M+Na-2H]-

417.20207

202.3

[M]+

396.22685

199.4

[M]-

396.22795

199.4

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

Dinaciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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