CID 6478275

Chembl442961

Structural Information

Molecular Formula
C35H40N4O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CSC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H40N4O7S/c1-2-45-32(41)21-19-27(18-20-31(36)40)37-33(42)29(22-25-12-6-3-7-13-25)38-34(43)30(24-47-28-16-10-5-11-17-28)39-35(44)46-23-26-14-8-4-9-15-26/h3-17,19,21,27,29-30H,2,18,20,22-24H2,1H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b21-19+/t27-,29-,30-/m0/s1
InChIKey
ZTWSTGVBOFPTAB-RZZVMLIJSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.2618 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.26908 257.3
[M+Na]+ 683.25102 249.6
[M-H]- 659.25452 261.9
[M+NH4]+ 678.29562 253.4
[M+K]+ 699.22496 247.7
[M+H-H2O]+ 643.25906 244.7
[M+HCOO]- 705.26000 268.2
[M+CH3COO]- 719.27565 275.7
[M+Na-2H]- 681.23647 251.2
[M]+ 660.26125 259.1
[M]- 660.26235 259.1
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.