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]+ 431.26930 208.4
[M+Na]+ 453.25124 212.2
[M-H]- 429.25474 209.0
[M+NH4]+ 448.29584 222.1
[M+K]+ 469.22518 204.1
[M+H-H2O]+ 413.25928 193.9
[M+HCOO]- 475.26022 209.0
[M+CH3COO]- 489.27587 212.5
[M+Na-2H]- 451.23669 209.8
[M]+ 430.26147 200.2
[M]- 430.26257 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.