CID 3038484

Lamifiban

Structural Information

Molecular Formula
C24H28N4O6
SMILES
C1CN(CCC1OCC(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)/t20-/m0/s1
InChIKey
FPKOGTAFKSLZLD-FQEVSTJZSA-N
Compound name
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

84
References

3551
Patents

468.2009 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.20818 207.3
[M+Na]+ 491.19012 205.5
[M-H]- 467.19362 210.9
[M+NH4]+ 486.23472 209.7
[M+K]+ 507.16406 203.3
[M+H-H2O]+ 451.19816 196.7
[M+HCOO]- 513.19910 220.3
[M+CH3COO]- 527.21475 239.9
[M+Na-2H]- 489.17557 203.0
[M]+ 468.20035 200.6
[M]- 468.20145 200.6
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.