CID 6478626

Chembl20174

Structural Information

Molecular Formula
C33H43N3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)[C@H](CC(C)C)NC(=O)SCC2=CC=CC=C2
InChI
InChI=1S/C33H43N3O6S/c1-4-42-31(39)18-16-27(15-17-30(34)38)35-32(40)26(20-24-11-7-5-8-12-24)21-29(37)28(19-23(2)3)36-33(41)43-22-25-13-9-6-10-14-25/h5-14,16,18,23,26-28H,4,15,17,19-22H2,1-3H3,(H2,34,38)(H,35,40)(H,36,41)/b18-16+/t26-,27+,28+/m1/s1
InChIKey
GFCDJOSRIBJPPT-AKBJHRGISA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.28723 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.29451 252.9
[M+Na]+ 632.27645 246.3
[M-H]- 608.27995 254.7
[M+NH4]+ 627.32105 252.2
[M+K]+ 648.25039 243.8
[M+H-H2O]+ 592.28449 241.9
[M+HCOO]- 654.28543 261.1
[M+CH3COO]- 668.30108 267.9
[M+Na-2H]- 630.26190 242.0
[M]+ 609.28668 255.8
[M]- 609.28778 255.8
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.