CID 510545

Benzyl (2s)-2-[[4-[4-[[5-[[(1s)-1-benzyloxycarbonyl-2-methyl-propyl]carbamoyl]-1h-imidazole-4-carbonyl]amino]butylcarbamoyl]-1h-imidazole-5-carbonyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C38H46N8O8
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCCNC(=O)C3=C(N=CN3)C(=O)N[C@@H](C(C)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H46N8O8/c1-23(2)27(37(51)53-19-25-13-7-5-8-14-25)45-35(49)31-29(41-21-43-31)33(47)39-17-11-12-18-40-34(48)30-32(44-22-42-30)36(50)46-28(24(3)4)38(52)54-20-26-15-9-6-10-16-26/h5-10,13-16,21-24,27-28H,11-12,17-20H2,1-4H3,(H,39,47)(H,40,48)(H,41,43)(H,42,44)(H,45,49)(H,46,50)/t27-,28-/m0/s1
InChIKey
QMNUPOBIXKWNQN-NSOVKSMOSA-N
Compound name
benzyl (2S)-3-methyl-2-[[5-[4-[[4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.3439 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.35118 254.8
[M+Na]+ 765.33312 259.1
[M-H]- 741.33662 255.4
[M+NH4]+ 760.37772 257.6
[M+K]+ 781.30706 252.4
[M+H-H2O]+ 725.34116 230.6
[M+HCOO]- 787.34210 258.5
[M+CH3COO]- 801.35775 288.5
[M+Na-2H]- 763.31857 269.4
[M]+ 742.34335 292.5
[M]- 742.34445 292.5
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.