PubChemLite - Chembl3341997 (C20H21F3N4O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)[C@H]2CC[C@]3(N2)CCN(C3=O)C)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C20H21F3N4O/c1-12-11-16(13-3-5-14(6-4-13)20(21,22)23)25-17(24-12)15-7-8-19(26-15)9-10-27(2)18(19)28/h3-6,11,15,26H,7-10H2,1-2H3/t15-,19+/m1/s1

InChIKey

GCZUIPVRHLYYOG-BEFAXECRSA-N

Compound name

(2R,5S)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one

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]+	391.17403	192.7
[M+Na]+	413.15597	201.6
[M-H]-	389.15947	195.1
[M+NH4]+	408.20057	203.9
[M+K]+	429.12991	194.0
[M+H-H2O]+	373.16401	180.1
[M+HCOO]-	435.16495	202.3
[M+CH3COO]-	449.18060	200.4
[M+Na-2H]-	411.14142	189.0
[M]+	390.16620	185.2
[M]-	390.16730	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17403

192.7

[M+Na]+

413.15597

201.6

[M-H]-

389.15947

195.1

[M+NH4]+

408.20057

203.9

[M+K]+

429.12991

194.0

[M+H-H2O]+

373.16401

180.1

[M+HCOO]-

435.16495

202.3

[M+CH3COO]-

449.18060

200.4

[M+Na-2H]-

411.14142

189.0

[M]+

390.16620

185.2

[M]-

390.16730

185.2

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

Chembl3341997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe