CID 9575404

Chembl128421

Structural Information

Molecular Formula
C34H28N4O5
SMILES
C1=CC=C(C=C1)COC(=O)/N=C(\N)/C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)/C(=N/C(=O)OCC5=CC=CC=C5)/N
InChI
InChI=1S/C34H28N4O5/c35-31(37-33(39)41-21-23-7-3-1-4-8-23)27-15-11-25(12-16-27)29-19-20-30(43-29)26-13-17-28(18-14-26)32(36)38-34(40)42-22-24-9-5-2-6-10-24/h1-20H,21-22H2,(H2,35,37,39)(H2,36,38,40)
InChIKey
HRCBWBKGQYZJDU-UHFFFAOYSA-N
Compound name
benzyl (NZ)-N-[amino-[4-[5-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.206 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.21328 239.9
[M+Na]+ 595.19522 240.0
[M-H]- 571.19872 256.6
[M+NH4]+ 590.23982 241.2
[M+K]+ 611.16916 237.8
[M+H-H2O]+ 555.20326 226.4
[M+HCOO]- 617.20420 263.5
[M+CH3COO]- 631.21985 263.7
[M+Na-2H]- 593.18067 237.7
[M]+ 572.20545 240.2
[M]- 572.20655 240.2
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.