CID 15959296

Med.21724, compound 31

Structural Information

Molecular Formula
C33H39N3O6
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)CC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C33H39N3O6/c1-5-41-30(38)17-16-27(20-25-14-10-7-11-15-25)34-32(39)26(19-24-12-8-6-9-13-24)21-29(37)31(22(2)3)35-33(40)28-18-23(4)42-36-28/h6-18,22,26-27,31H,5,19-21H2,1-4H3,(H,34,39)(H,35,40)/b17-16+/t26-,27-,31+/m1/s1
InChIKey
ZNJXQWIARYSQOT-INZYYWFGSA-N
Compound name
ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

573.2839 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.29118 245.3
[M+Na]+ 596.27312 241.8
[M-H]- 572.27662 252.2
[M+NH4]+ 591.31772 245.3
[M+K]+ 612.24706 240.8
[M+H-H2O]+ 556.28116 234.0
[M+HCOO]- 618.28210 259.1
[M+CH3COO]- 632.29775 260.7
[M+Na-2H]- 594.25857 236.4
[M]+ 573.28335 248.8
[M]- 573.28445 248.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.