CID 510551

Methyl (2s)-2-[(4-{n-[(3-{[(5-{n-[(1s)-1-(methoxycarbonyl)-2,3-dimethylbutyl]carbamoyl}imidazol-4-yl)carbonylamino]methyl}phenyl)methyl]carbamoyl}imidazol-5-yl)carbonylamino]-3,4-dimethylpentanoate

Structural Information

Molecular Formula
C34H46N8O8
SMILES
C[C@H]([C@@H](C(=O)OC)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC(=CC=C2)CNC(=O)C3=C(N=CN3)C(=O)N[C@@H]([C@@H](C)C(C)C)C(=O)OC)C(C)C
InChI
InChI=1S/C34H46N8O8/c1-17(2)19(5)23(33(47)49-7)41-31(45)27-25(37-15-39-27)29(43)35-13-21-10-9-11-22(12-21)14-36-30(44)26-28(40-16-38-26)32(46)42-24(34(48)50-8)20(6)18(3)4/h9-12,15-20,23-24H,13-14H2,1-8H3,(H,35,43)(H,36,44)(H,37,39)(H,38,40)(H,41,45)(H,42,46)/t19-,20-,23-,24-/m0/s1
InChIKey
HHRFGOCWFVONAU-TZYAJKAJSA-N
Compound name
methyl (2S,3S)-2-[[5-[[3-[[[4-[[(2S,3S)-1-methoxy-3,4-dimethyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3,4-dimethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.3439 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.35118 251.6
[M+Na]+ 717.33312 254.4
[M-H]- 693.33662 252.8
[M+NH4]+ 712.37772 254.2
[M+K]+ 733.30706 247.6
[M+H-H2O]+ 677.34116 228.6
[M+HCOO]- 739.34210 255.1
[M+CH3COO]- 753.35775 284.6
[M+Na-2H]- 715.31857 267.8
[M]+ 694.34335 289.5
[M]- 694.34445 289.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.