CID 155895833

2311980-68-2

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 219.0
[M+Na]+ 476.24342 227.3
[M-H]- 452.24692 224.2
[M+NH4]+ 471.28802 234.2
[M+K]+ 492.21736 212.5
[M+H-H2O]+ 436.25146 213.8
[M+HCOO]- 498.25240 232.2
[M+CH3COO]- 512.26805 225.8
[M+Na-2H]- 474.22887 216.1
[M]+ 453.25365 219.8
[M]- 453.25475 219.8
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.