CID 6478236

Chembl59142

Structural Information

Molecular Formula
C33H45N3O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(C)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H45N3O7/c1-5-42-30(38)19-18-27(17-16-24(4)37)34-31(39)29(21-25-12-8-6-9-13-25)35-32(40)28(20-23(2)3)36-33(41)43-22-26-14-10-7-11-15-26/h6-15,18-19,23-24,27-29,37H,5,16-17,20-22H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)/b19-18+/t24?,27-,28-,29-/m0/s1
InChIKey
DXVGMIKOXYAZSE-NHMZRCOZSA-N
Compound name
ethyl (E,4S)-7-hydroxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]oct-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.32574 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.33302 249.5
[M+Na]+ 618.31496 242.7
[M-H]- 594.31846 251.1
[M+NH4]+ 613.35956 238.3
[M+K]+ 634.28890 242.7
[M+H-H2O]+ 578.32300 238.4
[M+HCOO]- 640.32394 223.7
[M+CH3COO]- 654.33959 265.5
[M+Na-2H]- 616.30041 239.5
[M]+ 595.32519 251.4
[M]- 595.32629 251.4
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.