CID 67187

128-60-9

Structural Information

Molecular Formula
C34H15NO4
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+](=O)[O-])C2=O
InChI
InChI=1S/C34H15NO4/c36-33-21-7-3-1-5-16(21)18-9-12-23-28-19(10-13-24(33)29(18)28)20-11-14-25-30-26(15-27(35(38)39)31(23)32(20)30)17-6-2-4-8-22(17)34(25)37/h1-15H
InChIKey
LNNHYUOWYOSHPH-UHFFFAOYSA-N
Compound name
30-nitrononacyclo[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
2
Annotation Hits

0
References

0
Patents

501.1001 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.10738 210.3
[M+Na]+ 524.08932 214.9
[M-H]- 500.09282 216.5
[M+NH4]+ 519.13392 220.9
[M+K]+ 540.06326 204.6
[M+H-H2O]+ 484.09736 196.4
[M+HCOO]- 546.09830 219.1
[M+CH3COO]- 560.11395 215.5
[M+Na-2H]- 522.07477 220.3
[M]+ 501.09955 213.3
[M]- 501.10065 213.3
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.