CID 185438

Judeol

Structural Information

Molecular Formula
C23H30O7
SMILES
CC1=CC(=C(C(=C1C(=O)O[C@@H]2C[C@]3(C2=C([C@H]([C@H]4[C@@H]3CC(C4)(C)C)O)CO)C)O)O)O
InChI
InChI=1S/C23H30O7/c1-10-5-14(25)19(27)20(28)16(10)21(29)30-15-8-23(4)13-7-22(2,3)6-11(13)18(26)12(9-24)17(15)23/h5,11,13,15,18,24-28H,6-9H2,1-4H3/t11-,13+,15-,18+,23-/m1/s1
InChIKey
PTVABGVMGJFKGM-GHEGTYFOSA-N
Compound name
[(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,3,4-trihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

418.19916 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.20644 202.6
[M+Na]+ 441.18838 208.2
[M-H]- 417.19188 204.8
[M+NH4]+ 436.23298 211.5
[M+K]+ 457.16232 207.2
[M+H-H2O]+ 401.19642 194.3
[M+HCOO]- 463.19736 209.9
[M+CH3COO]- 477.21301 223.9
[M+Na-2H]- 439.17383 198.7
[M]+ 418.19861 212.4
[M]- 418.19971 212.4
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.