CID 469298

Cyclic cyanoguanidine deriv. 8h

Structural Information

Molecular Formula
C30H38N4O2
SMILES
C1CC(C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=NC#N)CC3CCC3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C30H38N4O2/c31-21-32-30-33(19-24-13-7-14-24)26(17-22-9-3-1-4-10-22)28(35)29(36)27(18-23-11-5-2-6-12-23)34(30)20-25-15-8-16-25/h1-6,9-12,24-29,35-36H,7-8,13-20H2/t26-,27-,28+,29+/m1/s1
InChIKey
AYJYRFPQZWFITE-GKQHHHCTSA-N
Compound name
[(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclobutylmethyl)-5,6-dihydroxy-1,3-diazepan-2-ylidene]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.29947 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.30675 207.8
[M+Na]+ 509.28869 208.0
[M-H]- 485.29219 213.5
[M+NH4]+ 504.33329 200.0
[M+K]+ 525.26263 210.7
[M+H-H2O]+ 469.29673 183.4
[M+HCOO]- 531.29767 214.2
[M+CH3COO]- 545.31332 249.8
[M+Na-2H]- 507.27414 202.2
[M]+ 486.29892 209.8
[M]- 486.30002 209.8
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.