CID 97301445

1352626-59-5

Structural Information

Molecular Formula
C26H29N2O2
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)C
InChI
InChI=1S/C26H29N2O2/c1-6-28(7-2)20-14-12-18-16-19(25(29)30-23(18)17-20)13-15-24-26(3,4)21-10-8-9-11-22(21)27(24)5/h8-17H,6-7H2,1-5H3/q+1
InChIKey
XPKDBFZWFRWOQX-UHFFFAOYSA-N
Compound name
7-(diethylamino)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

401.2229 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.23018 204.6
[M+Na]+ 424.21212 214.2
[M-H]- 400.21562 214.5
[M+NH4]+ 419.25672 219.3
[M+K]+ 440.18606 203.5
[M+H-H2O]+ 384.22016 197.6
[M+HCOO]- 446.22110 224.3
[M+CH3COO]- 460.23675 225.4
[M+Na-2H]- 422.19757 208.5
[M]+ 401.22235 210.0
[M]- 401.22345 210.0
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