CID 3013654

Chembl375606

Structural Information

Molecular Formula
C46H71N5O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O
InChI
InChI=1S/C46H71N5O12/c1-26(2)22-35(42(55)51-40(29(7)8)46(59)61-11)47-43(56)39(28(5)6)49-37(53)14-12-20-62-33-18-16-31-17-19-34(25-32(31)24-33)63-21-13-15-38(54)50-41(30(9)52)44(57)48-36(23-27(3)4)45(58)60-10/h16-19,24-30,35-36,39-41,52H,12-15,20-23H2,1-11H3,(H,47,56)(H,48,57)(H,49,53)(H,50,54)(H,51,55)/t30-,35+,36+,39+,40+,41+/m1/s1
InChIKey
JYHPUCFVOSETCS-BWLJVYSDSA-N
Compound name
methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

885.50995 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.51723 291.0
[M+Na]+ 908.49917 289.7
[M-H]- 884.50267 298.7
[M+NH4]+ 903.54377 294.3
[M+K]+ 924.47311 279.9
[M+H-H2O]+ 868.50721 269.4
[M+HCOO]- 930.50815 294.5
[M+CH3COO]- 944.52380 326.4
[M+Na-2H]- 906.48462 329.0
[M]+ 885.50940 333.6
[M]- 885.51050 333.6
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.