CID 469292

Cyclic cyanoguanidine deriv. 8b

Structural Information

Molecular Formula
C26H30N4O2
SMILES
C=CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=NC#N)CC=C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C26H30N4O2/c1-3-15-29-22(17-20-11-7-5-8-12-20)24(31)25(32)23(18-21-13-9-6-10-14-21)30(16-4-2)26(29)28-19-27/h3-14,22-25,31-32H,1-2,15-18H2/t22-,23-,24+,25+/m1/s1
InChIKey
UWSGDQAIOBOUMX-NGSHPTGOSA-N
Compound name
[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-enyl)-1,3-diazepan-2-ylidene]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.23688 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.24416 208.9
[M+Na]+ 453.22610 214.3
[M-H]- 429.22960 212.6
[M+NH4]+ 448.27070 213.5
[M+K]+ 469.20004 210.4
[M+H-H2O]+ 413.23414 191.7
[M+HCOO]- 475.23508 220.3
[M+CH3COO]- 489.25073 237.7
[M+Na-2H]- 451.21155 205.3
[M]+ 430.23633 198.8
[M]- 430.23743 198.8
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.