CID 481477

N-octyl-bis(imidazole)-l-phe-obn

Structural Information

Molecular Formula
C33H42N6O3S
SMILES
CCCCCCCCSC1=NC=C(N1)CC2=CN(C=N2)CC(=O)NN[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H42N6O3S/c1-2-3-4-5-6-13-18-43-33-34-21-28(36-33)20-29-22-39(25-35-29)23-31(40)38-37-30(19-26-14-9-7-10-15-26)32(41)42-24-27-16-11-8-12-17-27/h7-12,14-17,21-22,25,30,37H,2-6,13,18-20,23-24H2,1H3,(H,34,36)(H,38,40)/t30-/m0/s1
InChIKey
UEOYXJMHSISABJ-PMERELPUSA-N
Compound name
benzyl (2S)-2-[2-[2-[4-[(2-octylsulfanyl-1H-imidazol-5-yl)methyl]imidazol-1-yl]acetyl]hydrazinyl]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.3039 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.31118 240.2
[M+Na]+ 625.29312 240.4
[M-H]- 601.29662 246.2
[M+NH4]+ 620.33772 239.4
[M+K]+ 641.26706 233.0
[M+H-H2O]+ 585.30116 227.9
[M+HCOO]- 647.30210 252.6
[M+CH3COO]- 661.31775 257.7
[M+Na-2H]- 623.27857 235.3
[M]+ 602.30335 246.2
[M]- 602.30445 246.2
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.