CID 393575

Nsc695645

Structural Information

Molecular Formula
C20H22N4O2S
SMILES
C1COCCN1CCCN2C(=O)N3C(=N2)CSC4=C3C=CC5=CC=CC=C54
InChI
InChI=1S/C20H22N4O2S/c25-20-23(9-3-8-22-10-12-26-13-11-22)21-18-14-27-19-16-5-2-1-4-15(16)6-7-17(19)24(18)20/h1-2,4-7H,3,8-14H2
InChIKey
LHWDEJCFTYTPSW-UHFFFAOYSA-N
Compound name
13-(3-morpholin-4-ylpropyl)-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,14-hexaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.14636 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15364 187.2
[M+Na]+ 405.13558 196.6
[M-H]- 381.13908 191.3
[M+NH4]+ 400.18018 197.5
[M+K]+ 421.10952 190.5
[M+H-H2O]+ 365.14362 177.1
[M+HCOO]- 427.14456 195.1
[M+CH3COO]- 441.16021 195.8
[M+Na-2H]- 403.12103 189.6
[M]+ 382.14581 189.6
[M]- 382.14691 189.6
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.