CID 6478261

Chembl330332

Structural Information

Molecular Formula
C33H43N5O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H43N5O8/c1-4-45-29(40)17-15-25(14-16-28(34)39)36-31(42)27(19-22-10-12-24(13-11-22)30(35)41)37-32(43)26(18-21(2)3)38-33(44)46-20-23-8-6-5-7-9-23/h5-13,15,17,21,25-27H,4,14,16,18-20H2,1-3H3,(H2,34,39)(H2,35,41)(H,36,42)(H,37,43)(H,38,44)/b17-15+/t25-,26-,27-/m0/s1
InChIKey
GTQKAMANGLYNQD-PRCOIIFLSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-carbamoylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

637.31116 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.31844 255.2
[M+Na]+ 660.30038 243.3
[M-H]- 636.30388 238.7
[M+NH4]+ 655.34498 236.2
[M+K]+ 676.27432 250.1
[M+H-H2O]+ 620.30842 243.6
[M+HCOO]- 682.30936 216.1
[M+CH3COO]- 696.32501 280.9
[M+Na-2H]- 658.28583 243.9
[M]+ 637.31061 212.1
[M]- 637.31171 212.1
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

No patent data available for this compound.