CID 376315

Nsc657029

Structural Information

Molecular Formula
C28H18N2O2
SMILES
CN1C2=CC=CC=C2C3=C1C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5N(C7=CC=CC=C67)C
InChI
InChI=1S/C28H18N2O2/c1-29-21-9-5-3-7-15(21)17-11-13-19-23(25(17)29)27(31)20-14-12-18-16-8-4-6-10-22(16)30(2)26(18)24(20)28(19)32/h3-14H,1-2H3
InChIKey
YPAVHGKGVMQLLB-UHFFFAOYSA-N
Compound name
5,19-dimethyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene-2,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.13684 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14412 203.2
[M+Na]+ 437.12606 218.1
[M-H]- 413.12956 212.2
[M+NH4]+ 432.17066 220.5
[M+K]+ 453.10000 208.5
[M+H-H2O]+ 397.13410 193.1
[M+HCOO]- 459.13504 220.4
[M+CH3COO]- 473.15069 214.1
[M+Na-2H]- 435.11151 205.7
[M]+ 414.13629 210.8
[M]- 414.13739 210.8
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.