CID 484672

Chembl366493

Structural Information

Molecular Formula
C36H53N3O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)OC
InChI
InChI=1S/C36H53N3O9/c1-22(2)19-29(34(42)39-33(24(5)6)36(44)46-8)37-35(43)32(23(3)4)38-30(40)11-9-17-47-27-15-13-25-14-16-28(21-26(25)20-27)48-18-10-12-31(41)45-7/h13-16,20-24,29,32-33H,9-12,17-19H2,1-8H3,(H,37,43)(H,38,40)(H,39,42)/t29-,32-,33-/m0/s1
InChIKey
LBJLRNGNKAGHEL-LENAEUCASA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[7-(4-methoxy-4-oxobutoxy)naphthalen-2-yl]oxybutanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

671.3782 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.38548 248.4
[M+Na]+ 694.36742 264.2
[M-H]- 670.37092 260.2
[M+NH4]+ 689.41202 266.7
[M+K]+ 710.34136 259.5
[M+H-H2O]+ 654.37546 254.6
[M+HCOO]- 716.37640 240.4
[M+CH3COO]- 730.39205 286.1
[M+Na-2H]- 692.35287 240.4
[M]+ 671.37765 244.6
[M]- 671.37875 244.6
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.