CID 646405

578750-41-1

Structural Information

Molecular Formula
C22H20N4O4S
SMILES
C1CC(OC1)CN2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=CC=C4)C(=O)N5C=CC=CC5=N3
InChI
InChI=1S/C22H20N4O4S/c23-20-18(31(28,29)16-8-2-1-3-9-16)13-17-21(26(20)14-15-7-6-12-30-15)24-19-10-4-5-11-25(19)22(17)27/h1-5,8-11,13,15,23H,6-7,12,14H2
InChIKey
YOBPVVQQTXGMLH-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-6-imino-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

436.1205 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12778 198.5
[M+Na]+ 459.10972 214.2
[M+NH4]+ 454.15432 204.6
[M+K]+ 475.08366 207.1
[M-H]- 435.11322 204.5
[M+Na-2H]- 457.09517 206.2
[M]+ 436.11995 203.0
[M]- 436.12105 203.0
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

No patent data available for this compound.