CID 6478235

Chembl95053

Structural Information

Molecular Formula
C33H43N3O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H43N3O7/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/h6-15,18-19,23,27-29H,5,16-17,20-22H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)/b19-18+/t27-,28-,29-/m0/s1
InChIKey
QHWRONZQTPAYRW-YKAJZYPISA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxooct-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.3101 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.31738 248.9
[M+Na]+ 616.29932 242.8
[M-H]- 592.30282 251.9
[M+NH4]+ 611.34392 240.1
[M+K]+ 632.27326 242.7
[M+H-H2O]+ 576.30736 237.6
[M+HCOO]- 638.30830 225.4
[M+CH3COO]- 652.32395 266.8
[M+Na-2H]- 614.28477 239.2
[M]+ 593.30955 251.9
[M]- 593.31065 251.9
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.