CID 6438335

Rh 421

Structural Information

Molecular Formula
C29H43N2O3S
SMILES
CCCCCN(CCCCC)C1=CC=C(C=C1)/C=C/C=C/C2=CC=[N+](C=C2)CCCCS(=O)(=O)O
InChI
InChI=1S/C29H42N2O3S/c1-3-5-9-22-31(23-10-6-4-2)29-17-15-27(16-18-29)13-7-8-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h7-8,13-20,24-25H,3-6,9-12,21-23,26H2,1-2H3/p+1
InChIKey
URNCTMHGJQSLOC-UHFFFAOYSA-O
Compound name
4-[4-[(1E,3E)-4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

29
Patents

499.29944 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.30672 224.5
[M+Na]+ 522.28866 235.9
[M+NH4]+ 517.33326 229.4
[M+K]+ 538.26260 225.8
[M-H]- 498.29216 228.0
[M+Na-2H]- 520.27411 229.7
[M]+ 499.29889 227.8
[M]- 499.29999 227.8
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

patents stripe