CID 6439168

Aurachin b

Structural Information

Molecular Formula
C25H33NO2
SMILES
CC1=[N+](C2=CC=CC=C2C(=C1O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[O-]
InChI
InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
InChIKey
ZNSLRZHNFFXDSE-YEFHWUCQSA-N
Compound name
2-methyl-1-oxido-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]quinolin-1-ium-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

10
Patents

379.25113 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.25841 200.1
[M+Na]+ 402.24035 204.4
[M-H]- 378.24385 199.4
[M+NH4]+ 397.28495 210.5
[M+K]+ 418.21429 192.4
[M+H-H2O]+ 362.24839 197.0
[M+HCOO]- 424.24933 213.2
[M+CH3COO]- 438.26498 213.0
[M+Na-2H]- 400.22580 197.6
[M]+ 379.25058 199.3
[M]- 379.25168 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe