CID 336831

Bis(helenalinyl)glutarate

Structural Information

Molecular Formula
C35H40O10
SMILES
C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)CCCC(=O)O[C@H]4[C@H]5[C@@H](C[C@H]([C@H]6[C@]4(C(=O)C=C6)C)C)OC(=O)C5=C)C(=C)C(=O)O2
InChI
InChI=1S/C35H40O10/c1-16-14-22-28(18(3)32(40)42-22)30(34(5)20(16)10-12-24(34)36)44-26(38)8-7-9-27(39)45-31-29-19(4)33(41)43-23(29)15-17(2)21-11-13-25(37)35(21,31)6/h10-13,16-17,20-23,28-31H,3-4,7-9,14-15H2,1-2,5-6H3/t16-,17-,20+,21+,22-,23-,28-,29-,30+,31+,34+,35+/m1/s1
InChIKey
PCLGLSWYMVOCFV-VSUOEQHXSA-N
Compound name
bis[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

620.26215 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.26943 244.2
[M+Na]+ 643.25137 250.4
[M-H]- 619.25487 256.6
[M+NH4]+ 638.29597 255.8
[M+K]+ 659.22531 245.4
[M+H-H2O]+ 603.25941 246.4
[M+HCOO]- 665.26035 249.6
[M+CH3COO]- 679.27600 261.6
[M+Na-2H]- 641.23682 233.9
[M]+ 620.26160 244.6
[M]- 620.26270 244.6
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.