CID 5496073

Chembl325522

Structural Information

Molecular Formula
C29H44N4O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)C2(CCCC2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
InChI
InChI=1S/C29H44N4O6/c1-7-13-22(24(34)26(36)30-20(6)21-14-9-8-10-15-21)31-27(37)29(16-11-12-17-29)33-25(35)23(18(2)3)32-28(38)39-19(4)5/h8-10,14-15,18-20,22-23H,7,11-13,16-17H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/t20-,22?,23-/m0/s1
InChIKey
UHFTWHNFOYTCIX-SLNZLALYSA-N
Compound name
propan-2-yl N-[(2S)-1-[[1-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.3261 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.33338 235.6
[M+Na]+ 567.31532 229.1
[M-H]- 543.31882 239.0
[M+NH4]+ 562.35992 241.1
[M+K]+ 583.28926 231.5
[M+H-H2O]+ 527.32336 227.8
[M+HCOO]- 589.32430 249.0
[M+CH3COO]- 603.33995 261.0
[M+Na-2H]- 565.30077 225.3
[M]+ 544.32555 233.9
[M]- 544.32665 233.9
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.