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

374
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

literature stripe

Patent stripe

patents stripe