CID 131752314

Isolimonic acid

Structural Information

Molecular Formula
C26H34O10
SMILES
C[C@]1(CCC2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)CC4[C@]2(COC4(C)C)C(CC(=O)O)O)C)[C@H](C5=COC=C5)O
InChI
InChI=1S/C26H34O10/c1-22(2)15-9-16(27)24(4)14(25(15,12-35-22)17(28)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14?,15?,17?,19-,20+,23-,24-,25+,26+/m0/s1
InChIKey
JSDNZHXBKWCZDG-RWQHKGFASA-N
Compound name
(2'S,5aR,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

506.2152 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.22248 202.7
[M+Na]+ 529.20442 208.9
[M-H]- 505.20792 209.1
[M+NH4]+ 524.24902 213.0
[M+K]+ 545.17836 212.2
[M+H-H2O]+ 489.21246 205.4
[M+HCOO]- 551.21340 201.9
[M+CH3COO]- 565.22905 236.3
[M+Na-2H]- 527.18987 204.3
[M]+ 506.21465 210.1
[M]- 506.21575 210.1
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

patents stripe