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 194.0
[M+Na]+ 436.17306 200.2
[M-H]- 412.17656 200.9
[M+NH4]+ 431.21766 209.3
[M+K]+ 452.14700 193.8
[M+H-H2O]+ 396.18110 190.6
[M+HCOO]- 458.18204 204.9
[M+CH3COO]- 472.19769 220.3
[M+Na-2H]- 434.15851 199.5
[M]+ 413.18329 191.3
[M]- 413.18439 191.3
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.