CID 391834

Nsc691421

Structural Information

Molecular Formula
C31H23N7O3
SMILES
COC1=C(C=C(C=C1)C2C3=C(N=CN4C3=NC(=N4)CC#N)OC5=C2C(=NN5C6=CC=CC=C6)C7=CC=CC=C7)OC
InChI
InChI=1S/C31H23N7O3/c1-39-22-14-13-20(17-23(22)40-2)25-26-28(19-9-5-3-6-10-19)36-38(21-11-7-4-8-12-21)31(26)41-30-27(25)29-34-24(15-16-32)35-37(29)18-33-30/h3-14,17-18,25H,15H2,1-2H3
InChIKey
GQVFHGHBYJONTM-UHFFFAOYSA-N
Compound name
2-[16-(3,4-dimethoxyphenyl)-12,14-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.1862 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.19348 224.6
[M+Na]+ 564.17542 236.3
[M-H]- 540.17892 228.7
[M+NH4]+ 559.22002 224.2
[M+K]+ 580.14936 224.0
[M+H-H2O]+ 524.18346 203.0
[M+HCOO]- 586.18440 232.4
[M+CH3COO]- 600.20005 228.5
[M+Na-2H]- 562.16087 222.2
[M]+ 541.18565 224.0
[M]- 541.18675 224.0
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.