CID 1537597

611175-65-6

Structural Information

Molecular Formula
C27H26N4O4S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CCCN3C(=O)C4=CC=CC=C4C3=O)C(=O)NCC5=CN=CC=C5
InChI
InChI=1S/C27H26N4O4S/c32-22(12-6-14-31-26(34)18-8-1-2-9-19(18)27(31)35)30-25-23(20-10-3-4-11-21(20)36-25)24(33)29-16-17-7-5-13-28-15-17/h1-2,5,7-9,13,15H,3-4,6,10-12,14,16H2,(H,29,33)(H,30,32)
InChIKey
JTZUKTHWMYGGAT-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.16748 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.17476 217.2
[M+Na]+ 525.15670 226.2
[M+NH4]+ 520.20130 222.6
[M+K]+ 541.13064 221.5
[M-H]- 501.16020 221.6
[M+Na-2H]- 523.14215 221.0
[M]+ 502.16693 219.7
[M]- 502.16803 219.7
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.