CID 481476

N-octyl-bis(imidazole)-l-aps(obn)^2

Structural Information

Molecular Formula
C35H44N6O5S
SMILES
CCCCCCCCSC1=NC=C(N1)CC2=CN(C=N2)CC(=O)NN[C@@H](CC(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C35H44N6O5S/c1-2-3-4-5-6-13-18-47-35-36-21-29(38-35)19-30-22-41(26-37-30)23-32(42)40-39-31(34(44)46-25-28-16-11-8-12-17-28)20-33(43)45-24-27-14-9-7-10-15-27/h7-12,14-17,21-22,26,31,39H,2-6,13,18-20,23-25H2,1H3,(H,36,38)(H,40,42)/t31-/m0/s1
InChIKey
QBUYFLHMYHYRQB-HKBQPEDESA-N
Compound name
dibenzyl (2S)-2-[2-[2-[4-[(2-octylsulfanyl-1H-imidazol-5-yl)methyl]imidazol-1-yl]acetyl]hydrazinyl]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.3094 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.31668 251.5
[M+Na]+ 683.29862 249.8
[M-H]- 659.30212 257.4
[M+NH4]+ 678.34322 247.9
[M+K]+ 699.27256 244.0
[M+H-H2O]+ 643.30666 239.1
[M+HCOO]- 705.30760 262.8
[M+CH3COO]- 719.32325 266.7
[M+Na-2H]- 681.28407 245.9
[M]+ 660.30885 259.3
[M]- 660.30995 259.3
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.