CID 44148208

120447-97-4

Structural Information

Molecular Formula
C40H44N4O2
SMILES
CC1(C(=[N+](C2=CC=CC=C12)C)/C=C/NC3=CC=CC=C3OCCOC4=CC=CC=C4N/C=C/C5=[N+](C6=CC=CC=C6C5(C)C)C)C
InChI
InChI=1S/C40H42N4O2/c1-39(2)29-15-7-11-19-33(29)43(5)37(39)23-25-41-31-17-9-13-21-35(31)45-27-28-46-36-22-14-10-18-32(36)42-26-24-38-40(3,4)30-16-8-12-20-34(30)44(38)6/h7-26H,27-28H2,1-6H3/p+2
InChIKey
VGOBPQSBZDUGOW-UHFFFAOYSA-P
Compound name
N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]amino]phenoxy]ethoxy]aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

612.34644 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.35372 263.9
[M+Na]+ 635.33566 269.0
[M-H]- 611.33916 275.9
[M+NH4]+ 630.38026 270.8
[M+K]+ 651.30960 248.9
[M+H-H2O]+ 595.34370 254.5
[M+HCOO]- 657.34464 280.5
[M+CH3COO]- 671.36029 255.3
[M+Na-2H]- 633.32111 265.2
[M]+ 612.34589 266.8
[M]- 612.34699 266.8
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.