PubChemLite - Zeltociclib (C18H20F3N4O2P)

Structural Information

Molecular Formula

SMILES

C[C@@H](CO)NC1=NC=C(C(=N1)C2=CNC3=C2C=CC=C3P(=O)(C)C)C(F)(F)F

InChI

InChI=1S/C18H20F3N4O2P/c1-10(9-26)24-17-23-8-13(18(19,20)21)15(25-17)12-7-22-16-11(12)5-4-6-14(16)28(2,3)27/h4-8,10,22,26H,9H2,1-3H3,(H,23,24,25)/t10-/m0/s1

InChIKey

PDAXWGPFSFSARG-JTQLQIEISA-N

Compound name

(2S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol

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]+	413.13488	198.8
[M+Na]+	435.11682	206.8
[M-H]-	411.12032	196.0
[M+NH4]+	430.16142	207.0
[M+K]+	451.09076	200.6
[M+H-H2O]+	395.12486	185.4
[M+HCOO]-	457.12580	215.4
[M+CH3COO]-	471.14145	223.6
[M+Na-2H]-	433.10227	198.0
[M]+	412.12705	196.4
[M]-	412.12815	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.13488

198.8

[M+Na]+

435.11682

206.8

[M-H]-

411.12032

196.0

[M+NH4]+

430.16142

207.0

[M+K]+

451.09076

200.6

[M+H-H2O]+

395.12486

185.4

[M+HCOO]-

457.12580

215.4

[M+CH3COO]-

471.14145

223.6

[M+Na-2H]-

433.10227

198.0

[M]+

412.12705

196.4

[M]-

412.12815

196.4

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

Zeltociclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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