CID 11847463

Methyl (2s)-2-((2s)-2-{(2s)-2-[4-(7-{3-[n-(1-{[n-(1-{[(tert-butyl)oxycarbonyl]methyl}-6-methyl-2-oxo(3-hydropyridyl))carbamoyl]methyl}-6-methyl-2-oxo(3-hydropyridyl))carbamoyl]propoxy}(2-naphthyloxy))butanoylamino]-3-methylbutanoylamino}-4-methylpentanoylamino)-3-methylbutanoate-

Structural Information

Molecular Formula
C55H75N7O13
SMILES
CC1=CC=C(C(=O)N1CC(=O)NC2=CC=C(N(C2=O)CC(=O)OC(C)(C)C)C)NC(=O)CCCOC3=CC4=C(C=C3)C=CC(=C4)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
InChI
InChI=1S/C55H75N7O13/c1-32(2)27-43(50(67)60-49(34(5)6)54(71)72-12)58-51(68)48(33(3)4)59-45(64)16-14-26-74-40-22-20-37-19-21-39(28-38(37)29-40)73-25-13-15-44(63)56-41-23-17-35(7)61(52(41)69)30-46(65)57-42-24-18-36(8)62(53(42)70)31-47(66)75-55(9,10)11/h17-24,28-29,32-34,43,48-49H,13-16,25-27,30-31H2,1-12H3,(H,56,63)(H,57,65)(H,58,68)(H,59,64)(H,60,67)/t43-,48-,49-/m0/s1
InChIKey
CXXYGHFEVXZUNL-YTAIRSLZSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[4-[7-[4-[[6-methyl-1-[2-[[6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridin-3-yl]amino]-2-oxoethyl]-2-oxopyridin-3-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1041.5422 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.5495 313.7
[M+Na]+ 1064.5314 316.1
[M-H]- 1040.5349 319.6
[M+NH4]+ 1059.5760 317.0
[M+K]+ 1080.5054 300.0
[M+H-H2O]+ 1024.5395 290.8
[M+HCOO]- 1086.5404 316.8
[M+CH3COO]- 1100.5561 318.6
[M+Na-2H]- 1062.5169 346.1
[M]+ 1041.5417 354.9
[M]- 1041.5427 354.9
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.