CID 6478303

Chembl96980

Structural Information

Molecular Formula
C32H43N5O6
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C32H43N5O6/c1-4-43-29(39)18-16-25(15-17-28(33)38)35-30(40)27(20-23-11-7-5-8-12-23)36-31(41)26(19-22(2)3)37-32(42)34-21-24-13-9-6-10-14-24/h5-14,16,18,22,25-27H,4,15,17,19-21H2,1-3H3,(H2,33,38)(H,35,40)(H,36,41)(H2,34,37,42)/b18-16+/t25-,26-,27-/m0/s1
InChIKey
OPYWHRGKNAJEJK-MQYZGGMBSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.32135 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.32863 248.0
[M+Na]+ 616.31057 240.9
[M-H]- 592.31407 250.7
[M+NH4]+ 611.35517 235.5
[M+K]+ 632.28451 241.0
[M+H-H2O]+ 576.31861 236.3
[M+HCOO]- 638.31955 264.1
[M+CH3COO]- 652.33520 272.4
[M+Na-2H]- 614.29602 239.1
[M]+ 593.32080 246.9
[M]- 593.32190 246.9
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.