CID 155895833

Ir 754 carboxylic acid

Structural Information

Molecular Formula
C30H33N2O2
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=C(C=CC=C3C(C4=CC=CC=C4N3C)(C)C)C(=O)O)C)C
InChI
InChI=1S/C30H32N2O2/c1-29(2)22-15-7-9-17-24(22)31(5)26(29)19-11-13-21(28(33)34)14-12-20-27-30(3,4)23-16-8-10-18-25(23)32(27)6/h7-20H,1-6H3/p+1
InChIKey
TUPXIMBFELVVTC-UHFFFAOYSA-O
Compound name
5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.2542 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.26148 213.9
[M+Na]+ 476.24342 227.3
[M+NH4]+ 471.28802 223.0
[M+K]+ 492.21736 219.4
[M-H]- 452.24692 217.0
[M+Na-2H]- 474.22887 218.8
[M]+ 453.25365 217.2
[M]- 453.25475 217.2
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.