CID 131752742

1-formylneogrifolin

Structural Information

Molecular Formula
C23H32O3
SMILES
CC1=C(C(=C(C=C1C=O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)20(15-24)14-22(25)23(21)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
InChIKey
ZLQKZPMAXCSTJG-VZRGJMDUSA-N
Compound name
4,5-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

356.23514 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.242416 190.2
[M+Na]+ 379.224358 195.0
[M-H]- 355.227864 190.3
[M+NH4]+ 374.268963 202.5
[M+K]+ 395.198298 188.9
[M+H-H2O]+ 339.232400 183.8
[M+HCOO]- 401.233341 205.5
[M+CH3COO]- 415.248991 216.5
[M+Na-2H]- 377.209806 183.8
[M]+ 356.23459142 192.4
[M]- 356.23568858 192.4
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