CID 6478282

Chembl1184049

Structural Information

Molecular Formula
C32H43N5O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H43N5O7/c1-2-43-29(39)19-17-25(16-18-28(34)38)35-31(41)27(21-23-11-5-3-6-12-23)36-30(40)26(15-9-10-20-33)37-32(42)44-22-24-13-7-4-8-14-24/h3-8,11-14,17,19,25-27H,2,9-10,15-16,18,20-22,33H2,1H3,(H2,34,38)(H,35,41)(H,36,40)(H,37,42)/b19-17+/t25-,26-,27-/m0/s1
InChIKey
XWNLLBWIUJTPNE-MWAXCLHBSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.3162 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.32348 248.8
[M+Na]+ 632.30542 241.5
[M-H]- 608.30892 250.8
[M+NH4]+ 627.35002 232.1
[M+K]+ 648.27936 241.6
[M+H-H2O]+ 592.31346 236.5
[M+HCOO]- 654.31440 220.3
[M+CH3COO]- 668.33005 273.4
[M+Na-2H]- 630.29087 240.4
[M]+ 609.31565 248.5
[M]- 609.31675 248.5
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.