CID 2750102

201024-57-9

Structural Information

Molecular Formula
C40H40ClN2
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)C=CC4=C(C(=CC=C5C(C6=C(N5C)C=CC7=CC=CC=C76)(C)C)CCC4)Cl)C
InChI
InChI=1S/C40H40ClN2/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6/h7-10,12-13,16-25H,11,14-15H2,1-6H3/q+1
InChIKey
OJIWKZGAIJYISI-UHFFFAOYSA-N
Compound name
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1308
Patents

583.288 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.29528 250.5
[M+Na]+ 606.27722 271.6
[M+NH4]+ 601.32182 263.6
[M+K]+ 622.25116 257.1
[M-H]- 582.28072 260.7
[M+Na-2H]- 604.26267 258.4
[M]+ 583.28745 257.9
[M]- 583.28855 257.9
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

patents stripe