CID 3857922

606962-65-6

Structural Information

Molecular Formula
C23H24N4O4S
SMILES
CCOCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C23H24N4O4S/c1-3-31-14-6-13-27-21(24)19(32(29,30)17-10-8-16(2)9-11-17)15-18-22(27)25-20-7-4-5-12-26(20)23(18)28/h4-5,7-12,15,24H,3,6,13-14H2,1-2H3
InChIKey
UOKLDHZYTBBRNX-UHFFFAOYSA-N
Compound name
7-(3-ethoxypropyl)-6-imino-5-(4-methylphenyl)sulfonyl-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

5
References

0
Patents

452.15182 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.15910 210.2
[M+Na]+ 475.14104 221.2
[M-H]- 451.14454 215.4
[M+NH4]+ 470.18564 217.3
[M+K]+ 491.11498 213.4
[M+H-H2O]+ 435.14908 199.4
[M+HCOO]- 497.15002 223.6
[M+CH3COO]- 511.16567 234.1
[M+Na-2H]- 473.12649 216.1
[M]+ 452.15127 218.3
[M]- 452.15237 218.3
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.