CID 6449876

Terbogrel

Structural Information

Molecular Formula
C23H27N5O2
SMILES
CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)/C(=C\CCCC(=O)O)/C2=CN=CC=C2
InChI
InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+
InChIKey
XUTLOCQNGLJNSA-RGVLZGJSSA-N
Compound name
(E)-6-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

750
Patents

405.21646 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.22374 209.3
[M+Na]+ 428.20568 212.5
[M-H]- 404.20918 211.5
[M+NH4]+ 423.25028 215.7
[M+K]+ 444.17962 207.6
[M+H-H2O]+ 388.21372 192.5
[M+HCOO]- 450.21466 224.6
[M+CH3COO]- 464.23031 237.5
[M+Na-2H]- 426.19113 209.2
[M]+ 405.21591 202.2
[M]- 405.21701 202.2
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

patents stripe