CID 70686606

K 76 carboxylate

Structural Information

Molecular Formula
C23H30O7
SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)C=O)C(=O)O)O)(C[C@H]([C@H](C2(C)C)O)O)C
InChI
InChI=1S/C23H30O7/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12(20(28)29)14(10-24)18(13)30-23/h7,10-11,16-17,19,25-27H,5-6,8-9H2,1-4H3,(H,28,29)/t11-,16-,17+,19-,22+,23-/m1/s1
InChIKey
FXPGXEFCMZHWPO-DXORJMCXSA-N
Compound name
(2R,3S,4aS,7R,8R,8aS)-7'-formyl-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

0
Patents

418.19916 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.20644 194.3
[M+Na]+ 441.18838 202.1
[M+NH4]+ 436.23298 203.4
[M+K]+ 457.16232 195.5
[M-H]- 417.19188 195.1
[M+Na-2H]- 439.17383 195.5
[M]+ 418.19861 195.8
[M]- 418.19971 195.8
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

No patent data available for this compound.