CID 6453564

58019-27-5

Structural Information

Molecular Formula
C34H18N2O2
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=C(C(=C7C8=CC=CC=C8C(=O)C9=C7C6=C5C=C9)N)N)C2=O
InChI
InChI=1S/C34H18N2O2/c35-31-29-16-6-2-4-8-21(16)34(38)24-14-11-19-18-10-13-23-26-17(15-5-1-3-7-20(15)33(23)37)9-12-22(25(18)26)30(32(31)36)27(19)28(24)29/h1-14H,35-36H2
InChIKey
SLDJTTJRBMGSFB-UHFFFAOYSA-N
Compound name
29,30-diaminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.13684 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.14412 211.5
[M+Na]+ 509.12606 219.8
[M-H]- 485.12956 217.8
[M+NH4]+ 504.17066 224.1
[M+K]+ 525.10000 211.9
[M+H-H2O]+ 469.13410 195.4
[M+HCOO]- 531.13504 221.1
[M+CH3COO]- 545.15069 217.6
[M+Na-2H]- 507.11151 219.4
[M]+ 486.13629 214.4
[M]- 486.13739 214.4
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.