CID 3087542

Brn 5167322

Structural Information

Molecular Formula
C25H30N4OS
SMILES
CC(=O)NC1=CC=C(C=C1)SCCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4
InChI
InChI=1S/C25H30N4OS/c1-18(30)26-19-7-9-21(10-8-19)31-14-4-11-28-12-13-29-17-25-23(15-20(29)16-28)22-5-2-3-6-24(22)27-25/h2-3,5-10,20,27H,4,11-17H2,1H3,(H,26,30)
InChIKey
XBRAQLGQBUSVFX-UHFFFAOYSA-N
Compound name
N-[4-[3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propylsulfanyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.21402 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.22130 200.6
[M+Na]+ 457.20324 205.8
[M-H]- 433.20674 203.1
[M+NH4]+ 452.24784 210.4
[M+K]+ 473.17718 197.3
[M+H-H2O]+ 417.21128 190.9
[M+HCOO]- 479.21222 207.2
[M+CH3COO]- 493.22787 206.7
[M+Na-2H]- 455.18869 201.0
[M]+ 434.21347 199.6
[M]- 434.21457 199.6
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.