CID 6478207

Chembl95006

Structural Information

Molecular Formula
C34H43N5O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/2\CCN(C2=O)C(=O)OC)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H43N5O8/c1-22(2)18-27(38-33(44)47-21-24-12-8-5-9-13-24)31(42)37-28(19-23-10-6-4-7-11-23)30(41)36-26(14-15-29(35)40)20-25-16-17-39(32(25)43)34(45)46-3/h4-13,20,22,26-28H,14-19,21H2,1-3H3,(H2,35,40)(H,36,41)(H,37,42)(H,38,44)/b25-20+/t26-,27-,28-/m0/s1
InChIKey
XQFYXWDFXMAVQP-YQXVJBJNSA-N
Compound name
methyl (3E)-3-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentylidene]-2-oxopyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.31116 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.31844 252.7
[M+Na]+ 672.30038 245.4
[M-H]- 648.30388 258.0
[M+NH4]+ 667.34498 250.0
[M+K]+ 688.27432 246.7
[M+H-H2O]+ 632.30842 241.6
[M+HCOO]- 694.30936 265.6
[M+CH3COO]- 708.32501 278.0
[M+Na-2H]- 670.28583 241.9
[M]+ 649.31061 251.9
[M]- 649.31171 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.