CID 469295

Cyclic cyanoguanidine deriv. 8e

Structural Information

Molecular Formula
C30H38N4O2
SMILES
CC(=CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=NC#N)CC=C(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3)C
InChI
InChI=1S/C30H38N4O2/c1-22(2)15-17-33-26(19-24-11-7-5-8-12-24)28(35)29(36)27(20-25-13-9-6-10-14-25)34(18-16-23(3)4)30(33)32-21-31/h5-16,26-29,35-36H,17-20H2,1-4H3/t26-,27-,28+,29+/m1/s1
InChIKey
ZHIVYKCLRYLGSP-GKQHHHCTSA-N
Compound name
[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(3-methylbut-2-enyl)-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

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.30675 223.6
[M+Na]+ 509.28869 227.1
[M-H]- 485.29219 227.0
[M+NH4]+ 504.33329 226.3
[M+K]+ 525.26263 223.8
[M+H-H2O]+ 469.29673 206.4
[M+HCOO]- 531.29767 232.3
[M+CH3COO]- 545.31332 248.0
[M+Na-2H]- 507.27414 216.5
[M]+ 486.29892 213.7
[M]- 486.30002 213.7
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.