CID 494603

Nsc627773

Structural Information

Molecular Formula
C28H34N2O2
SMILES
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC5=CC6=CC=CC=C6N=C5N4)C)C
InChI
InChI=1S/C28H34N2O2/c1-17(31)32-21-10-12-27(2)20(16-21)8-9-22-23(27)11-13-28(3)24(22)15-19-14-18-6-4-5-7-25(18)29-26(19)30-28/h4-8,14,21-24H,9-13,15-16H2,1-3H3,(H,29,30)
InChIKey
HVLLZGCXBUCKJF-UHFFFAOYSA-N
Compound name
(10,14-dimethyl-15,17-diazahexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-4,16,18,20,22,24-hexaen-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.26202 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.269296 208.4
[M+Na]+ 453.251238 212.2
[M-H]- 429.254744 209.0
[M+NH4]+ 448.295843 222.1
[M+K]+ 469.225178 204.1
[M+H-H2O]+ 413.259280 193.9
[M+HCOO]- 475.260221 209.0
[M+CH3COO]- 489.275871 212.5
[M+Na-2H]- 451.236686 209.8
[M]+ 430.26147142 200.2
[M]- 430.26256858 200.2
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.