PubChemLite - Lupitidine hydrochloride (C21H27N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C

InChI

InChI=1S/C21H27N5O2S/c1-15-4-5-16(11-23-15)10-17-12-24-21(25-20(17)27)22-8-9-29-14-19-7-6-18(28-19)13-26(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H2,22,24,25,27)

InChIKey

IKEHSFKMCULMKJ-UHFFFAOYSA-N

Compound name

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-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]+	414.19582	200.1
[M+Na]+	436.17776	207.2
[M-H]-	412.18126	207.1
[M+NH4]+	431.22236	207.2
[M+K]+	452.15170	201.5
[M+H-H2O]+	396.18580	189.4
[M+HCOO]-	458.18674	216.2
[M+CH3COO]-	472.20239	229.1
[M+Na-2H]-	434.16321	199.6
[M]+	413.18799	205.7
[M]-	413.18909	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.19582

200.1

[M+Na]+

436.17776

207.2

[M-H]-

412.18126

207.1

[M+NH4]+

431.22236

207.2

[M+K]+

452.15170

201.5

[M+H-H2O]+

396.18580

189.4

[M+HCOO]-

458.18674

216.2

[M+CH3COO]-

472.20239

229.1

[M+Na-2H]-

434.16321

199.6

[M]+

413.18799

205.7

[M]-

413.18909

205.7

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

Lupitidine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe