CID 5275811

2,2,10,10-tetramethyl-1,2,3,3a,7,8b,9,10,11,11a,11l,11m-dodecahydro-13,13c-methano-2,10-diazoniacyclopenta[jkl]biscyclopenta[4,5]acenaphtho[3,2,1,8-cdefg:3',2',1',8'-opqra]triphenylenediium

Structural Information

Molecular Formula
C40H34N2
SMILES
C[N+]1(CC2C(C1)C3=C4C5=C6C(=C3)CC78C6=C9C1C5C3=C5C(=CC2=C34)CC2=C5C1=C1C9=C(C7C[N+](C8)(C)C)C=CC1=C2)C
InChI
InChI=1S/C40H34N2/c1-41(2)12-23-21-9-18-8-17-7-16-5-6-20-25-14-42(3,4)15-40(25)11-19-10-22(24(23)13-41)32-31(21)34-28(18)27(17)33-26(16)30(20)38-37(33)36(34)35(32)29(19)39(38)40/h5-7,9-10,23-25,36-37H,8,11-15H2,1-4H3/q+2
InChIKey
FOZAXJGSUUSFQM-UHFFFAOYSA-N
Compound name
4,4,13,13-tetramethyl-4,13-diazoniatetradecacyclo[21.13.1.121,24.02,6.07,35.09,33.011,15.011,32.016,30.019,29.025,36.026,34.027,31.028,38]octatriaconta-1(36),7(35),8,16(30),17,19,21(38),23(37),24,28,31,33-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

542.2722 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.27948 153.6
[M+Na]+ 565.26142 152.8
[M-H]- 541.26492 157.2
[M+NH4]+ 560.30602 175.5
[M+K]+ 581.23536 135.5
[M+H-H2O]+ 525.26946 141.1
[M+HCOO]- 587.27040 149.7
[M+CH3COO]- 601.28605 157.3
[M+Na-2H]- 563.24687 147.3
[M]+ 542.27165 157.0
[M]- 542.27275 157.0
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.