CID 135423621

Cobalt(2+);2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[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(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

Structural Information

Molecular Formula
C48H26N8
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=NC(=NC6=C7C=C8C=CC=CC8=CC7=C(N6)N=C9C1=CC2=CC=CC=C2C=C1C(=N9)N=C3N4)C1=CC2=CC=CC=C2C=C15
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(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31372
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

literature stripe

Patent stripe

patents stripe