CID 6478185

Chembl328482

Structural Information

Molecular Formula
C34H46N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)C(C)(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C34H46N4O6/c1-23(2)20-27(38-33(43)44-22-25-14-10-7-11-15-25)32(42)37-28(21-24-12-8-6-9-13-24)31(41)36-26(17-19-30(35)40)16-18-29(39)34(3,4)5/h6-16,18,23,26-28H,17,19-22H2,1-5H3,(H2,35,40)(H,36,41)(H,37,42)(H,38,43)/b18-16+/t26-,27+,28+/m1/s1
InChIKey
AIKKHRGLMLXAEH-AKBJHRGISA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-amino-8,8-dimethyl-1,7-dioxonon-5-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.34174 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.34902 250.8
[M+Na]+ 629.33096 244.1
[M-H]- 605.33446 253.4
[M+NH4]+ 624.37556 232.2
[M+K]+ 645.30490 244.2
[M+H-H2O]+ 589.33900 240.2
[M+HCOO]- 651.33994 216.8
[M+CH3COO]- 665.35559 272.8
[M+Na-2H]- 627.31641 241.8
[M]+ 606.34119 250.7
[M]- 606.34229 250.7
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.