CID 57356337

Ns00064933

Structural Information

Molecular Formula
C34H20N2O2
SMILES
CC(C)C1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7N2N=C8C7=C(C=C6)C(=O)C9=CC=CC=C98
InChI
InChI=1S/C34H20N2O2/c1-16(2)25-15-26-17-7-3-5-9-21(17)33(37)23-13-11-18-20-12-14-24-29-30(19-8-4-6-10-22(19)34(24)38)35-36(31(20)29)32(25)28(18)27(23)26/h3-16H,1-2H3
InChIKey
YEZSZKXTCCZSHW-UHFFFAOYSA-N
Compound name
30-propan-2-yl-2,33-diazanonacyclo[18.10.2.12,5.03,16.04,13.06,11.017,31.022,27.028,32]tritriaconta-1(30),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-pentadecaene-12,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.15247 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.159746 218.7
[M+Na]+ 511.141688 229.6
[M-H]- 487.145194 225.1
[M+NH4]+ 506.186293 231.5
[M+K]+ 527.115628 220.6
[M+H-H2O]+ 471.149730 202.8
[M+HCOO]- 533.150671 229.0
[M+CH3COO]- 547.166321 225.7
[M+Na-2H]- 509.127136 224.7
[M]+ 488.15192142 228.3
[M]- 488.15301858 228.3
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.