CID 9577986

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-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

43
References

1107
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 197.7
[M+Na]+ 443.19012 197.0
[M-H]- 419.19362 200.8
[M+NH4]+ 438.23472 204.1
[M+K]+ 459.16406 196.8
[M+H-H2O]+ 403.19816 187.7
[M+HCOO]- 465.19910 213.9
[M+CH3COO]- 479.21475 233.0
[M+Na-2H]- 441.17557 193.9
[M]+ 420.20035 195.2
[M]- 420.20145 195.2
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.