CID 11847465

Methyl (2s)-2-((2s)-2-{(2s)-2-[4-(7-{3-[n-((1s)-1-{n-[1-(carbamoylmethyl)-2-oxo(3-hydropyridyl)]carbamoyl}-2-methylpropyl)carbamoyl]propoxy}(2-naphthyloxy))butanoylamino]-3-methylbutanoylamino}-4-methylpentanoylamino)-3-methylbutanoate

Structural Information

Molecular Formula
C47H67N7O11
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=CC(=C2)OCCCC(=O)N[C@@H](C(C)C)C(=O)NC3=CC=CN(C3=O)CC(=O)N)C=C1
InChI
InChI=1S/C47H67N7O11/c1-27(2)23-36(43(58)53-42(30(7)8)47(62)63-9)50-45(60)41(29(5)6)52-39(57)15-12-22-65-34-19-17-31-16-18-33(24-32(31)25-34)64-21-11-14-38(56)51-40(28(3)4)44(59)49-35-13-10-20-54(46(35)61)26-37(48)55/h10,13,16-20,24-25,27-30,36,40-42H,11-12,14-15,21-23,26H2,1-9H3,(H2,48,55)(H,49,59)(H,50,60)(H,51,56)(H,52,57)(H,53,58)/t36-,40-,41-,42-/m0/s1
InChIKey
ZHIXFGDQBWKSNP-DNXHSWFRSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[7-[4-[[(2S)-1-[[1-(2-amino-2-oxoethyl)-2-oxopyridin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-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

905.48987 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.49715 298.3
[M+Na]+ 928.47909 298.2
[M-H]- 904.48259 304.2
[M+NH4]+ 923.52369 301.4
[M+K]+ 944.45303 287.8
[M+H-H2O]+ 888.48713 275.5
[M+HCOO]- 950.48807 301.4
[M+CH3COO]- 964.50372 335.0
[M+Na-2H]- 926.46454 334.3
[M]+ 905.48932 342.4
[M]- 905.49042 342.4
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.