CID 5748311

Sinc

Structural Information

Molecular Formula
C48H26N8
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C(N5)N=C8C9=CC1=CC=CC=C1C=C9C(=N8)N=C1C2=CC5=CC=CC=C5C=C2C(=N1)N=C3N4
InChI
InChI=1S/C48H26N8/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41/h1-24H,(H2,49,50,51,52,53,54,55,56)
InChIKey
LKKPNUDVOYAOBB-UHFFFAOYSA-N
Compound name
2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

52
References

18658
Patents

714.228 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.23528 174.8
[M+Na]+ 737.21722 180.9
[M-H]- 713.22072 178.9
[M+NH4]+ 732.26182 176.5
[M+K]+ 753.19116 174.0
[M+H-H2O]+ 697.22526 164.0
[M+HCOO]- 759.22620 177.6
[M+CH3COO]- 773.24185 178.2
[M+Na-2H]- 735.20267 177.5
[M]+ 714.22745 179.8
[M]- 714.22855 179.8
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.