CID 469302

Cyclic cyanoguanidine deriv. 8l

Structural Information

Molecular Formula
C34H32N6O6
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NC#N)N2CC3=CC(=CC=C3)[N+](=O)[O-])CC4=CC(=CC=C4)[N+](=O)[O-])CC5=CC=CC=C5)O)O
InChI
InChI=1S/C34H32N6O6/c35-23-36-34-37(21-26-13-7-15-28(17-26)39(43)44)30(19-24-9-3-1-4-10-24)32(41)33(42)31(20-25-11-5-2-6-12-25)38(34)22-27-14-8-16-29(18-27)40(45)46/h1-18,30-33,41-42H,19-22H2/t30-,31-,32+,33+/m1/s1
InChIKey
OLKXHVFRCLAIMI-FYZVQMPESA-N
Compound name
[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(3-nitrophenyl)methyl]-1,3-diazepan-2-ylidene]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.23834 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.24562 266.9
[M+Na]+ 643.22756 266.3
[M-H]- 619.23106 273.2
[M+NH4]+ 638.27216 261.1
[M+K]+ 659.20150 256.7
[M+H-H2O]+ 603.23560 253.1
[M+HCOO]- 665.23654 276.4
[M+CH3COO]- 679.25219 255.2
[M+Na-2H]- 641.21301 264.9
[M]+ 620.23779 252.7
[M]- 620.23889 252.7
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.