CID 145712319

644979-16-8

Structural Information

Molecular Formula
C35H45N2O5S
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C\3/C(C4=CC=CC=C4N3CCCCS(=O)(=O)O)(C)C)CCCCCC(=O)O)C
InChI
InChI=1S/C35H44N2O5S/c1-34(2)27-17-10-12-19-29(27)36(24-14-6-9-23-33(38)39)31(34)21-7-5-8-22-32-35(3,4)28-18-11-13-20-30(28)37(32)25-15-16-26-43(40,41)42/h5,7-8,10-13,17-22H,6,9,14-16,23-26H2,1-4H3,(H-,38,39,40,41,42)/p+1
InChIKey
DLAZDWJBELMOFD-UHFFFAOYSA-O
Compound name
6-[2-[(1E,3E,5Z)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

605.30493 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.31221 247.0
[M+Na]+ 628.29415 256.4
[M+NH4]+ 623.33875 252.8
[M+K]+ 644.26809 248.0
[M-H]- 604.29765 247.2
[M+Na-2H]- 626.27960 249.8
[M]+ 605.30438 249.2
[M]- 605.30548 249.2
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

patents stripe