CID 36139

2,2'-dimethylinsularinium diiodide

Structural Information

Molecular Formula
C40H46N2O6
SMILES
C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)[N+](CCC7=CC(=C6OC)OC)(C)C)OC)C
InChI
InChI=1S/C40H46N2O6/c1-41(2)16-15-27-22-34(44-6)38-40-36(27)30(41)19-24-8-11-29(12-9-24)47-39-35-26(21-33(43-5)37(39)45-7)14-17-42(3,4)31(35)20-25-10-13-32(48-40)28(18-25)23-46-38/h8-13,18,21-22,30-31H,14-17,19-20,23H2,1-7H3/q+2
InChIKey
XPGWVMHCPXVXDU-UHFFFAOYSA-N
Compound name
9,10,26-trimethoxy-15,15,31,31-tetramethyl-7,24,34-trioxa-15,31-diazoniaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.3356 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.34288 218.1
[M+Na]+ 673.32482 212.1
[M-H]- 649.32832 206.3
[M+NH4]+ 668.36942 216.7
[M+K]+ 689.29876 206.7
[M+H-H2O]+ 633.33286 212.3
[M+HCOO]- 695.33380 202.9
[M+CH3COO]- 709.34945 212.7
[M+Na-2H]- 671.31027 221.6
[M]+ 650.33505 213.6
[M]- 650.33615 213.6
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.