CID 484673

Tlvome-4-[7-(4-oxo-pentyloxy)-naphthalen-2-yloxy]-butyraldehyde-ome

Structural Information

Molecular Formula
C35H51N3O10
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)OC)O
InChI
InChI=1S/C35H51N3O10/c1-21(2)18-28(33(42)38-31(22(3)4)35(44)46-7)36-34(43)32(23(5)39)37-29(40)10-8-16-47-26-14-12-24-13-15-27(20-25(24)19-26)48-17-9-11-30(41)45-6/h12-15,19-23,28,31-32,39H,8-11,16-18H2,1-7H3,(H,36,43)(H,37,40)(H,38,42)/t23-,28+,31+,32+/m1/s1
InChIKey
LOJBAEVYYUFSHO-ZZXPDZSXSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-(4-methoxy-4-oxobutoxy)naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.3574 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.36468 246.6
[M+Na]+ 696.34662 261.0
[M-H]- 672.35012 258.7
[M+NH4]+ 691.39122 263.3
[M+K]+ 712.32056 255.9
[M+H-H2O]+ 656.35466 251.8
[M+HCOO]- 718.35560 237.2
[M+CH3COO]- 732.37125 283.8
[M+Na-2H]- 694.33207 237.9
[M]+ 673.35685 242.0
[M]- 673.35795 242.0
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.