CID 63990

117039-05-1

Structural Information

Molecular Formula
C27H32N4O2S
SMILES
C1CCCN(CC1)CC(CN2CCCC2=O)SC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5
InChI
InChI=1S/C27H32N4O2S/c32-25-15-10-18-30(25)20-22(19-29-16-8-1-2-9-17-29)34-27-28-24-14-7-6-13-23(24)26(33)31(27)21-11-4-3-5-12-21/h3-7,11-14,22H,1-2,8-10,15-20H2
InChIKey
FMXOBWRIMBYCBP-UHFFFAOYSA-N
Compound name
2-[1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2246 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.23188 218.9
[M+Na]+ 499.21382 221.9
[M-H]- 475.21732 226.4
[M+NH4]+ 494.25842 223.1
[M+K]+ 515.18776 218.3
[M+H-H2O]+ 459.22186 206.2
[M+HCOO]- 521.22280 224.7
[M+CH3COO]- 535.23845 223.4
[M+Na-2H]- 497.19927 213.1
[M]+ 476.22405 213.3
[M]- 476.22515 213.3
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.