CID 9938470

Schembl7710674

Structural Information

Molecular Formula
C35H36N4O5
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=C(N3)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C35H36N4O5/c1-2-44-32(40)18-15-26(22-25-19-20-36-33(25)41)37-35(43)31(21-23-9-4-3-5-10-23)39-34(42)30-17-16-29(38-30)28-14-8-12-24-11-6-7-13-27(24)28/h3-18,25-26,31,38H,2,19-22H2,1H3,(H,36,41)(H,37,43)(H,39,42)/b18-15+/t25-,26+,31-/m0/s1
InChIKey
XMSXOZUDPXZXRJ-AMWLQYIOSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

592.26855 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.27583 238.5
[M+Na]+ 615.25777 236.1
[M-H]- 591.26127 246.0
[M+NH4]+ 610.30237 239.1
[M+K]+ 631.23171 230.4
[M+H-H2O]+ 575.26581 227.4
[M+HCOO]- 637.26675 251.1
[M+CH3COO]- 651.28240 257.0
[M+Na-2H]- 613.24322 231.7
[M]+ 592.26800 235.8
[M]- 592.26910 235.8
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

patents stripe