CID 3085938

Einecs 277-316-2

Structural Information

Molecular Formula
C28H16N4O3
SMILES
CCOC1=C2C3=C(C=CC4=C3C(=C1)C(=O)N5C4=NC6=CC=CC=C65)C(=O)N7C2=NC8=CC=CC=C87
InChI
InChI=1S/C28H16N4O3/c1-2-35-21-13-16-22-14(25-29-17-7-3-5-9-19(17)31(25)28(16)34)11-12-15-23(22)24(21)26-30-18-8-4-6-10-20(18)32(26)27(15)33/h3-13H,2H2,1H3
InChIKey
KTIXNVSQHPAVOA-UHFFFAOYSA-N
Compound name
14-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.12225 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.12953 208.2
[M+Na]+ 479.11147 223.0
[M-H]- 455.11497 214.7
[M+NH4]+ 474.15607 221.6
[M+K]+ 495.08541 214.1
[M+H-H2O]+ 439.11951 195.7
[M+HCOO]- 501.12045 223.1
[M+CH3COO]- 515.13610 217.6
[M+Na-2H]- 477.09692 214.2
[M]+ 456.12170 220.6
[M]- 456.12280 220.6
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.