CID 5076210

3611-19-6

Structural Information

Molecular Formula
C30H28N2O5
SMILES
C1=CC=C(C=C1)COC(=O)CCC(C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C30H28N2O5/c33-28(36-20-22-9-3-1-4-10-22)18-17-27(32-30(35)37-21-23-11-5-2-6-12-23)29(34)31-26-16-15-24-13-7-8-14-25(24)19-26/h1-16,19,27H,17-18,20-21H2,(H,31,34)(H,32,35)
InChIKey
QFYPOMWYJKGRME-UHFFFAOYSA-N
Compound name
benzyl 5-(naphthalen-2-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.19983 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.20711 219.5
[M+Na]+ 519.18905 219.2
[M-H]- 495.19255 227.7
[M+NH4]+ 514.23365 224.5
[M+K]+ 535.16299 215.4
[M+H-H2O]+ 479.19709 207.3
[M+HCOO]- 541.19803 238.4
[M+CH3COO]- 555.21368 243.3
[M+Na-2H]- 517.17450 220.9
[M]+ 496.19928 220.7
[M]- 496.20038 220.7
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.