CID 469300

Cyclic cyanoguanidine deriv. 8j

Structural Information

Molecular Formula
C34H46N4O2
SMILES
C1CCC(CC1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=NC#N)CC3CCCCC3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C34H46N4O2/c35-25-36-34-37(23-28-17-9-3-10-18-28)30(21-26-13-5-1-6-14-26)32(39)33(40)31(22-27-15-7-2-8-16-27)38(34)24-29-19-11-4-12-20-29/h1-2,5-8,13-16,28-33,39-40H,3-4,9-12,17-24H2/t30-,31-,32+,33+/m1/s1
InChIKey
IDJJIONXVHIMRD-FYZVQMPESA-N
Compound name
[(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-diazepan-2-ylidene]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.36206 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.36934 236.2
[M+Na]+ 565.35128 236.2
[M-H]- 541.35478 241.5
[M+NH4]+ 560.39588 235.3
[M+K]+ 581.32522 229.3
[M+H-H2O]+ 525.35932 216.7
[M+HCOO]- 587.36026 239.5
[M+CH3COO]- 601.37591 236.2
[M+Na-2H]- 563.33673 228.1
[M]+ 542.36151 217.9
[M]- 542.36261 217.9
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.