CID 80274

Lotrafiban

Structural Information

Molecular Formula
C23H32N4O4
SMILES
CN1CC2=C(C=CC(=C2)C(=O)N3CCC(CC3)C4CCNCC4)N[C@H](C1=O)CC(=O)O
InChI
InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKey
PYZOVVQJTLOHDG-FQEVSTJZSA-N
Compound name
2-[(2S)-4-methyl-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

1166
Patents

428.24237 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.24965 206.5
[M+Na]+ 451.23159 212.7
[M+NH4]+ 446.27619 209.1
[M+K]+ 467.20553 209.8
[M-H]- 427.23509 206.7
[M+Na-2H]- 449.21704 206.5
[M]+ 428.24182 206.8
[M]- 428.24292 206.8
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