CID 5317377

Scutigeral

Structural Information

Molecular Formula
C23H32O4
SMILES
CC1=C(C(=C(C(=C1C=O)O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)20(14-24)22(26)23(27)21(19)25/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
InChIKey
XQTQSUUULVXJPG-JTCWOHKRSA-N
Compound name
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

206
Patents

372.23007 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 192.8
[M+Na]+ 395.21929 197.9
[M-H]- 371.22279 191.8
[M+NH4]+ 390.26389 203.9
[M+K]+ 411.19323 191.8
[M+H-H2O]+ 355.22733 186.7
[M+HCOO]- 417.22827 206.8
[M+CH3COO]- 431.24392 217.8
[M+Na-2H]- 393.20474 185.4
[M]+ 372.22952 195.0
[M]- 372.23062 195.0
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

No patent data available for this compound.