CID 5275812

8h-4,15-metheno-1h-cyclopent[3,4]naphth[8'',1'',2'',3'':2',1',8']as-indaceno[3',4',5',6':5,6,7,8]pyrrolo[3',4':4,5]fluorantheno[1,10-efg]isoindolium, 2,3,9b,10,11,12,12a,14,15j,15k-decahydro-2,2,11,11-tetramethyl-

Structural Information

Molecular Formula
C40H34N2
SMILES
C[N+]1(CC2C(C1)C3=C4C5=C6C(=C3)CC7=C6C8=C9C(=C7)C=CC1=C9C36C8C5C5=C7C3(C[N+](C6)(C)C)C(=C1)CC7=CC2=C54)C
InChI
InChI=1S/C40H34N2/c1-41(2)13-25-23-11-20-8-19-7-17-5-6-18-9-22-10-21-12-24(26(25)14-41)31-30(23)32-27(20)28(19)33-29(17)36(18)40-16-42(3,4)15-39(22,40)37(21)34(31)35(32)38(33)40/h5-7,9,11-12,25-26,35,38H,8,10,13-16H2,1-4H3/q+2
InChIKey
FELKMBKDUZRPQG-UHFFFAOYSA-N
Compound name
4,4,30,30-tetramethyl-4,30-diazoniatetradecacyclo[18.16.1.118,21.02,6.07,35.09,33.011,32.013,27.016,26.022,36.023,34.024,28.028,32.025,38]octatriaconta-1(36),7(35),8,11,13(27),14,16,18(38),20(37),21,25,33-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

542.2722 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.27948 153.9
[M+Na]+ 565.26142 154.8
[M-H]- 541.26492 158.4
[M+NH4]+ 560.30602 177.3
[M+K]+ 581.23536 136.4
[M+H-H2O]+ 525.26946 139.3
[M+HCOO]- 587.27040 150.8
[M+CH3COO]- 601.28605 158.2
[M+Na-2H]- 563.24687 148.4
[M]+ 542.27165 157.5
[M]- 542.27275 157.5
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.