CID 484676

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

Structural Information

Molecular Formula
C43H57N5O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)CCCOC2=CC3=C(C=C2)C=CC(=C3)OCCCC(=O)OC)O
InChI
InChI=1S/C43H57N5O12/c1-26(2)21-33(40(53)45-34(25-36(44)50)41(54)47-35(43(56)58-5)22-28-11-7-6-8-12-28)46-42(55)39(27(3)49)48-37(51)13-9-19-59-31-17-15-29-16-18-32(24-30(29)23-31)60-20-10-14-38(52)57-4/h6-8,11-12,15-18,23-24,26-27,33-35,39,49H,9-10,13-14,19-22,25H2,1-5H3,(H2,44,50)(H,45,53)(H,46,55)(H,47,54)(H,48,51)/t27-,33+,34+,35+,39+/m1/s1
InChIKey
BMRPXMBTZIUPLS-GJGMAKNPSA-N
Compound name
methyl 4-[7-[4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

835.4004 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.40768 280.9
[M+Na]+ 858.38962 281.3
[M-H]- 834.39312 286.4
[M+NH4]+ 853.43422 284.1
[M+K]+ 874.36356 273.0
[M+H-H2O]+ 818.39766 258.8
[M+HCOO]- 880.39860 284.6
[M+CH3COO]- 894.41425 315.3
[M+Na-2H]- 856.37507 315.4
[M]+ 835.39985 320.7
[M]- 835.40095 320.7
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.