CID 5491394

Sibrafiban

Structural Information

Molecular Formula
C20H28N4O6
SMILES
CCOC(=O)COC1CCN(CC1)C(=O)[C@H](C)NC(=O)C2=CC=C(C=C2)/C(=N\O)/N
InChI
InChI=1S/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/t13-/m0/s1
InChIKey
WBNUCLPUOSXSNJ-ZDUSSCGKSA-N
Compound name
ethyl 2-[1-[(2S)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

43
References

987
Patents

420.2009 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.20818 197.0
[M+Na]+ 443.19012 200.6
[M+NH4]+ 438.23472 198.5
[M+K]+ 459.16406 199.6
[M-H]- 419.19362 196.8
[M+Na-2H]- 441.17557 197.6
[M]+ 420.20035 196.4
[M]- 420.20145 196.4
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