CID 5702730

1,1',3,3,3',3'-hexamethylindotricarbocyanine iodide

Structural Information

Molecular Formula
C29H33N2
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C/C=C/3\C(C4=CC=CC=C4N3C)(C)C)C)C
InChI
InChI=1S/C29H33N2/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6/h7-21H,1-6H3/q+1
InChIKey
DXRDPERPLIKXEB-UHFFFAOYSA-N
Compound name
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

791
Patents

409.26437 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.27165 209.3
[M+Na]+ 432.25359 219.5
[M-H]- 408.25709 215.8
[M+NH4]+ 427.29819 227.6
[M+K]+ 448.22753 203.6
[M+H-H2O]+ 392.26163 203.0
[M+HCOO]- 454.26257 226.0
[M+CH3COO]- 468.27822 220.6
[M+Na-2H]- 430.23904 208.5
[M]+ 409.26382 210.6
[M]- 409.26492 210.6
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.