CID 6478635

Chembl281395

Structural Information

Molecular Formula
C35H45N3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C)CC(=O)[C@H](CC2=CC=CC=C2)NC(=O)SC3CCCC3
InChI
InChI=1S/C35H45N3O6S/c1-3-44-33(41)20-18-28(17-19-32(36)40)37-34(42)27(21-26-15-13-24(2)14-16-26)23-31(39)30(22-25-9-5-4-6-10-25)38-35(43)45-29-11-7-8-12-29/h4-6,9-10,13-16,18,20,27-30H,3,7-8,11-12,17,19,21-23H2,1-2H3,(H2,36,40)(H,37,42)(H,38,43)/b20-18+/t27-,28+,30+/m1/s1
InChIKey
IJNDNRYJEVFBAJ-OJSCLXAYSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-5-(cyclopentylsulfanylcarbonylamino)-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.3029 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.31018 258.1
[M+Na]+ 658.29212 250.7
[M-H]- 634.29562 263.0
[M+NH4]+ 653.33672 257.9
[M+K]+ 674.26606 247.9
[M+H-H2O]+ 618.30016 247.8
[M+HCOO]- 680.30110 266.0
[M+CH3COO]- 694.31675 270.8
[M+Na-2H]- 656.27757 245.9
[M]+ 635.30235 258.4
[M]- 635.30345 258.4
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.