CID 24237027

1007763-39-4

Structural Information

Molecular Formula
C24H31N3O3S
SMILES
CC(C(=O)NC12CC3CC(C1)CC(C3)C2)SC4=NC5=CC=CC=C5C(=O)N4CCCO
InChI
InChI=1S/C24H31N3O3S/c1-15(21(29)26-24-12-16-9-17(13-24)11-18(10-16)14-24)31-23-25-20-6-3-2-5-19(20)22(30)27(23)7-4-8-28/h2-3,5-6,15-18,28H,4,7-14H2,1H3,(H,26,29)
InChIKey
WGMFNFOEGNCSFI-UHFFFAOYSA-N
Compound name
N-(1-adamantyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.20862 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.21590 194.9
[M+Na]+ 464.19784 193.9
[M-H]- 440.20134 187.9
[M+NH4]+ 459.24244 208.0
[M+K]+ 480.17178 189.9
[M+H-H2O]+ 424.20588 185.3
[M+HCOO]- 486.20682 190.1
[M+CH3COO]- 500.22247 197.6
[M+Na-2H]- 462.18329 202.8
[M]+ 441.20807 198.5
[M]- 441.20917 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.