CID 4375468

Lupitidine hydrochloride

Structural Information

Molecular Formula
C21H27N5O2S
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

compound 2d structure
1
Annotation Hits

44
References

437
Patents

413.18854 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.19582 200.1
[M+Na]+ 436.17776 212.4
[M+NH4]+ 431.22236 205.5
[M+K]+ 452.15170 205.4
[M-H]- 412.18126 206.2
[M+Na-2H]- 434.16321 206.8
[M]+ 413.18799 203.9
[M]- 413.18909 203.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe