CID 5275939

Chembl46502

Structural Information

Molecular Formula
C27H29N3O5
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4CCC5=CC=CC=C35)O
InChI
InChI=1S/C27H29N3O5/c1-2-16-15-30(27(34)29-25(16)32)23-13-21(31)22(35-23)14-28-26(33)24-19-9-5-3-7-17(19)11-12-18-8-4-6-10-20(18)24/h3-10,15,21-24,31H,2,11-14H2,1H3,(H,28,33)(H,29,32,34)/t21-,22+,23+/m0/s1
InChIKey
KOXJCZYEPDEJJU-YTFSRNRJSA-N
Compound name
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.21072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.21800 217.7
[M+Na]+ 498.19994 222.9
[M-H]- 474.20344 226.1
[M+NH4]+ 493.24454 223.2
[M+K]+ 514.17388 222.0
[M+H-H2O]+ 458.20798 208.2
[M+HCOO]- 520.20892 229.3
[M+CH3COO]- 534.22457 223.9
[M+Na-2H]- 496.18539 215.5
[M]+ 475.21017 214.2
[M]- 475.21127 214.2
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.