CID 73076025

1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-4-carbaldehyde

Structural Information

Molecular Formula
C23H30O5
SMILES
CC(C)CC(=O)C1=C(C(=C2C(=C1O)CC3CC(C=CC3(O2)C)C(C)C)C=O)O
InChI
InChI=1S/C23H30O5/c1-12(2)8-18(25)19-20(26)16-10-15-9-14(13(3)4)6-7-23(15,5)28-22(16)17(11-24)21(19)27/h6-7,11-15,26-27H,8-10H2,1-5H3
InChIKey
YGCRQAOHADEOEC-UHFFFAOYSA-N
Compound name
1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

386.20932 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21660 192.5
[M+Na]+ 409.19854 198.3
[M-H]- 385.20204 195.2
[M+NH4]+ 404.24314 205.9
[M+K]+ 425.17248 196.0
[M+H-H2O]+ 369.20658 186.4
[M+HCOO]- 431.20752 201.5
[M+CH3COO]- 445.22317 223.8
[M+Na-2H]- 407.18399 190.7
[M]+ 386.20877 194.2
[M]- 386.20987 194.2
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