CID 178080

Orbofiban

Structural Information

Molecular Formula
C17H23N5O4
SMILES
CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)C2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1
InChIKey
VJDOPFARMOLELX-ZDUSSCGKSA-N
Compound name
ethyl 3-[[(3S)-1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

48
References

1295
Patents

361.17502 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18230 185.4
[M+Na]+ 384.16424 189.3
[M+NH4]+ 379.20884 188.1
[M+K]+ 400.13818 188.8
[M-H]- 360.16774 186.4
[M+Na-2H]- 382.14969 186.7
[M]+ 361.17447 185.2
[M]- 361.17557 185.2
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