CID 493399

Chembl347709

Structural Information

Molecular Formula
C33H29N5O4
SMILES
C1=CC=C2C(=C1)C=CC=C2C[C@H](C(=O)N[C@H](CC3=CN=CN3)C(=O)N)NC(=O)C4C5=CC=CC=C5OC6=CC=CC=C46
InChI
InChI=1S/C33H29N5O4/c34-31(39)26(17-22-18-35-19-36-22)37-32(40)27(16-21-10-7-9-20-8-1-2-11-23(20)21)38-33(41)30-24-12-3-5-14-28(24)42-29-15-6-4-13-25(29)30/h1-15,18-19,26-27,30H,16-17H2,(H2,34,39)(H,35,36)(H,37,40)(H,38,41)/t26-,27-/m1/s1
InChIKey
WKOOZIADFKFDPQ-KAYWLYCHSA-N
Compound name
N-[(2R)-1-[[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.222 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.22928 224.2
[M+Na]+ 582.21122 224.5
[M-H]- 558.21472 231.6
[M+NH4]+ 577.25582 225.1
[M+K]+ 598.18516 220.2
[M+H-H2O]+ 542.21926 212.4
[M+HCOO]- 604.22020 236.1
[M+CH3COO]- 618.23585 227.9
[M+Na-2H]- 580.19667 226.2
[M]+ 559.22145 222.5
[M]- 559.22255 222.5
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.