CID 469299

Cyclic cyanoguanidine deriv. 8i

Structural Information

Molecular Formula
C32H42N4O2
SMILES
C1CCC(C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=NC#N)CC3CCCC3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C32H42N4O2/c33-23-34-32-35(21-26-15-7-8-16-26)28(19-24-11-3-1-4-12-24)30(37)31(38)29(20-25-13-5-2-6-14-25)36(32)22-27-17-9-10-18-27/h1-6,11-14,26-31,37-38H,7-10,15-22H2/t28-,29-,30+,31+/m1/s1
InChIKey
ZQDVGZSOJUVLLQ-VKONIRKNSA-N
Compound name
[(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclopentylmethyl)-5,6-dihydroxy-1,3-diazepan-2-ylidene]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.33075 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.33803 229.1
[M+Na]+ 537.31997 231.2
[M-H]- 513.32347 236.5
[M+NH4]+ 532.36457 232.7
[M+K]+ 553.29391 223.5
[M+H-H2O]+ 497.32801 210.8
[M+HCOO]- 559.32895 236.9
[M+CH3COO]- 573.34460 231.2
[M+Na-2H]- 535.30542 218.6
[M]+ 514.33020 214.3
[M]- 514.33130 214.3
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.