CID 6478260

Chembl264532

Structural Information

Molecular Formula
C33H41N5O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H41N5O7/c1-4-44-30(40)17-15-26(14-16-29(35)39)36-31(41)28(19-23-10-12-24(20-34)13-11-23)37-32(42)27(18-22(2)3)38-33(43)45-21-25-8-6-5-7-9-25/h5-13,15,17,22,26-28H,4,14,16,18-19,21H2,1-3H3,(H2,35,39)(H,36,41)(H,37,42)(H,38,43)/b17-15+/t26-,27-,28-/m0/s1
InChIKey
TZJZRJFFALOVGL-MZNYXOLUSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-cyanophenyl)-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

619.3006 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.30788 260.3
[M+Na]+ 642.28982 256.7
[M-H]- 618.29332 261.4
[M+NH4]+ 637.33442 256.7
[M+K]+ 658.26376 256.1
[M+H-H2O]+ 602.29786 242.6
[M+HCOO]- 664.29880 241.8
[M+CH3COO]- 678.31445 276.7
[M+Na-2H]- 640.27527 249.0
[M]+ 619.30005 255.6
[M]- 619.30115 255.6
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.