CID 24847690

102585-10-4

Structural Information

Molecular Formula
C23H27NO6
SMILES
CC1(CCC2=C(C1=O)C(C3C(=O)CC(CC3(O2)O)(C)C)C4=CC=CC=C4[N+](=O)[O-])C
InChI
InChI=1S/C23H27NO6/c1-21(2)11-15(25)19-17(13-7-5-6-8-14(13)24(28)29)18-16(30-23(19,27)12-21)9-10-22(3,4)20(18)26/h5-8,17,19,27H,9-12H2,1-4H3
InChIKey
RMBAKDZFXBUNNR-UHFFFAOYSA-N
Compound name
4a-hydroxy-3,3,7,7-tetramethyl-9-(2-nitrophenyl)-2,4,5,6,9,9a-hexahydroxanthene-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.18384 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.19112 194.7
[M+Na]+ 436.17306 206.9
[M+NH4]+ 431.21766 205.5
[M+K]+ 452.14700 197.9
[M-H]- 412.17656 200.5
[M+Na-2H]- 434.15851 200.5
[M]+ 413.18329 198.4
[M]- 413.18439 198.4
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.