CID 6478627

Chembl279889

Structural Information

Molecular Formula
C32H41N3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)[C@H](C(C)C)NC(=O)SCC2=CC=CC=C2
InChI
InChI=1S/C32H41N3O6S/c1-4-41-29(38)18-16-26(15-17-28(33)37)34-31(39)25(19-23-11-7-5-8-12-23)20-27(36)30(22(2)3)35-32(40)42-21-24-13-9-6-10-14-24/h5-14,16,18,22,25-26,30H,4,15,17,19-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,40)/b18-16+/t25-,26+,30+/m1/s1
InChIKey
OHSCMFHCLMFTFB-BPUKTADQSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-6-methyl-4-oxoheptanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.2716 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.27888 248.9
[M+Na]+ 618.26082 242.7
[M-H]- 594.26432 250.9
[M+NH4]+ 613.30542 248.7
[M+K]+ 634.23476 240.4
[M+H-H2O]+ 578.26886 238.0
[M+HCOO]- 640.26980 257.4
[M+CH3COO]- 654.28545 265.1
[M+Na-2H]- 616.24627 238.4
[M]+ 595.27105 251.4
[M]- 595.27215 251.4
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.