CID 378785

Nsc661961

Structural Information

Molecular Formula
C33H28N2O
SMILES
C1CCC23C(C1)C(C4=C(N2C5=CC(=O)C6=CC=CC=C6C5=N3)C7=CC=CC=C7CC4)C8=CC=CC=C8
InChI
InChI=1S/C33H28N2O/c36-29-20-28-31(25-15-7-6-14-24(25)29)34-33-19-9-8-16-27(33)30(22-11-2-1-3-12-22)26-18-17-21-10-4-5-13-23(21)32(26)35(28)33/h1-7,10-15,20,27,30H,8-9,16-19H2
InChIKey
IXGQAFZANVLSEL-UHFFFAOYSA-N
Compound name
7-phenyl-18,29-diazaheptacyclo[16.11.0.01,6.08,17.011,16.019,28.022,27]nonacosa-8(17),11,13,15,19,22,24,26,28-nonaen-21-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.22015 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.22743 214.2
[M+Na]+ 491.20937 219.8
[M-H]- 467.21287 221.5
[M+NH4]+ 486.25397 226.5
[M+K]+ 507.18331 208.9
[M+H-H2O]+ 451.21741 197.3
[M+HCOO]- 513.21835 220.1
[M+CH3COO]- 527.23400 219.3
[M+Na-2H]- 489.19482 214.4
[M]+ 468.21960 207.6
[M]- 468.22070 207.6
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.