CID 469311

Cyclic cyanoguanidine deriv. 8u

Structural Information

Molecular Formula
C48H46N4O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NC#N)N2CC3=CC=C(C=C3)OCC4=CC=CC=C4)CC5=CC=C(C=C5)OCC6=CC=CC=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C48H46N4O4/c49-35-50-48-51(31-38-21-25-42(26-22-38)55-33-40-17-9-3-10-18-40)44(29-36-13-5-1-6-14-36)46(53)47(54)45(30-37-15-7-2-8-16-37)52(48)32-39-23-27-43(28-24-39)56-34-41-19-11-4-12-20-41/h1-28,44-47,53-54H,29-34H2/t44-,45-,46+,47+/m1/s1
InChIKey
VHBHLMJCLFXUOE-XEOVLGQKSA-N
Compound name
[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-ylidene]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.3519 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.35918 289.7
[M+Na]+ 765.34112 291.7
[M-H]- 741.34462 298.4
[M+NH4]+ 760.38572 280.5
[M+K]+ 781.31506 284.1
[M+H-H2O]+ 725.34916 267.1
[M+HCOO]- 787.35010 296.1
[M+CH3COO]- 801.36575 287.0
[M+Na-2H]- 763.32657 281.8
[M]+ 742.35135 278.7
[M]- 742.35245 278.7
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.