CID 470100

Cyclic cyanoguanidine deriv. 8x

Structural Information

Molecular Formula
C42H38N4O2
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NC#N)N2CC3=CC4=CC=CC=C4C=C3)CC5=CC6=CC=CC=C6C=C5)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C42H38N4O2/c43-29-44-42-45(27-32-19-21-34-15-7-9-17-36(34)23-32)38(25-30-11-3-1-4-12-30)40(47)41(48)39(26-31-13-5-2-6-14-31)46(42)28-33-20-22-35-16-8-10-18-37(35)24-33/h1-24,38-41,47-48H,25-28H2/t38-,39-,40+,41+/m1/s1
InChIKey
BLKCGOPIIGJFKX-BHTPUMDESA-N
Compound name
[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-ylidene]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.2995 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.30678 269.3
[M+Na]+ 653.28872 276.0
[M-H]- 629.29222 276.6
[M+NH4]+ 648.33332 266.9
[M+K]+ 669.26266 265.3
[M+H-H2O]+ 613.29676 249.4
[M+HCOO]- 675.29770 276.6
[M+CH3COO]- 689.31335 269.4
[M+Na-2H]- 651.27417 265.4
[M]+ 630.29895 258.7
[M]- 630.30005 258.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.