CID 6478285

Chembl95300

Structural Information

Molecular Formula
C32H41ClN4O7
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)OCC2=CC=CC=C2Cl
InChI
InChI=1S/C32H41ClN4O7/c1-4-43-29(39)17-15-24(14-16-28(34)38)35-30(40)27(19-22-10-6-5-7-11-22)36-31(41)26(18-21(2)3)37-32(42)44-20-23-12-8-9-13-25(23)33/h5-13,15,17,21,24,26-27H,4,14,16,18-20H2,1-3H3,(H2,34,38)(H,35,40)(H,36,41)(H,37,42)/b17-15+/t24-,26-,27-/m0/s1
InChIKey
ZJEMBMBCVTYZAA-PCKCEPANSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2-chlorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.26636 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.27364 252.5
[M+Na]+ 651.25558 247.9
[M-H]- 627.25908 256.0
[M+NH4]+ 646.30018 240.0
[M+K]+ 667.22952 246.8
[M+H-H2O]+ 611.26362 242.8
[M+HCOO]- 673.26456 224.6
[M+CH3COO]- 687.28021 273.5
[M+Na-2H]- 649.24103 242.5
[M]+ 628.26581 256.9
[M]- 628.26691 256.9
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.