CID 66000

Fradafiban

Structural Information

Molecular Formula
C20H21N3O4
SMILES
C1[C@H](C(=O)N[C@@H]1COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O
InChI
InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1
InChIKey
IKZACQMAVUIGPY-HOTGVXAUSA-N
Compound name
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

1298
Patents

367.1532 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.160476 185.4
[M+Na]+ 390.142418 189.0
[M-H]- 366.145924 190.7
[M+NH4]+ 385.187023 195.1
[M+K]+ 406.116358 183.8
[M+H-H2O]+ 350.150460 176.3
[M+HCOO]- 412.151401 203.4
[M+CH3COO]- 426.167051 217.2
[M+Na-2H]- 388.127866 182.7
[M]+ 367.15265142 180.4
[M]- 367.15374858 180.4
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