CID 25228272

2-[(1e,3e)-5-[(2e)-1-(5-carboxypentyl)-3,3-dimethyl-2,3-dihydro-1h-indol-2-ylidene]penta-1,3-dien-1-yl]-1,3,3-trimethyl-3h-indol-1-ium iodide

Structural Information

Molecular Formula
C32H39N2O2
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C/3\C(C4=CC=CC=C4N3CCCCCC(=O)O)(C)C)C)C
InChI
InChI=1S/C32H38N2O2/c1-31(2)24-16-11-13-18-26(24)33(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)34(29)23-15-7-10-22-30(35)36/h6,8-9,11-14,16-21H,7,10,15,22-23H2,1-5H3/p+1
InChIKey
ADUITIIKCJOZSC-UHFFFAOYSA-O
Compound name
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

483.30115 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.30843 229.3
[M+Na]+ 506.29037 236.6
[M-H]- 482.29387 233.9
[M+NH4]+ 501.33497 243.3
[M+K]+ 522.26431 221.4
[M+H-H2O]+ 466.29841 223.2
[M+HCOO]- 528.29935 242.5
[M+CH3COO]- 542.31500 232.2
[M+Na-2H]- 504.27582 226.3
[M]+ 483.30060 232.0
[M]- 483.30170 232.0
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