CID 467831

Sch-65676

Structural Information

Molecular Formula
C23H30O6
SMILES
C[C@@H]1[C@H](C[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)C=O)C=O)O)(CC[C@H](C2(C)C)O)C)O
InChI
InChI=1S/C23H30O6/c1-12-16(26)8-18-21(2,3)19(28)5-6-22(18,4)23(12)9-14-17(27)7-13(10-24)15(11-25)20(14)29-23/h7,10-12,16,18-19,26-28H,5-6,8-9H2,1-4H3/t12-,16+,18+,19-,22+,23-/m1/s1
InChIKey
HKPGCURTFMORQQ-WMDKSBGDSA-N
Compound name
(3R,4aS,6S,7R,8R,8aS)-3,4',6-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6',7'-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.20422 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21150 192.4
[M+Na]+ 425.19344 201.4
[M-H]- 401.19694 196.6
[M+NH4]+ 420.23804 211.0
[M+K]+ 441.16738 197.2
[M+H-H2O]+ 385.20148 188.0
[M+HCOO]- 447.20242 200.5
[M+CH3COO]- 461.21807 220.7
[M+Na-2H]- 423.17889 193.2
[M]+ 402.20367 192.4
[M]- 402.20477 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.