CID 124201465

Aurantinin

Structural Information

Molecular Formula
C41H58O8
SMILES
CC1CCC2C(C1O)C=C(C(/C/3=C/4\C(C(C\C4=C(\C(=O)OC(=O)C23)/C)O)C)/C=C/C=C/C=C(\C)/CC(C)CC(C)CC(C(C)C(=O)O)O)C
InChI
InChI=1S/C41H58O8/c1-21(16-22(2)17-23(3)18-33(42)28(8)39(45)46)12-10-9-11-13-29-25(5)19-32-30(15-14-24(4)38(32)44)37-36(29)35-27(7)34(43)20-31(35)26(6)40(47)49-41(37)48/h9-13,19,22-24,27-30,32-34,37-38,42-44H,14-18,20H2,1-8H3,(H,45,46)/b10-9+,13-11+,21-12+,31-26-,36-35-
InChIKey
JJIRJXPAKWKETG-PKBBRYSMSA-N
Compound name
(9E,11E,13E)-14-[(1Z,6Z)-4,16-dihydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.02,6.012,17]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7,9-tetramethyltetradeca-9,11,13-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

203
Patents

678.41315 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.42043 231.9
[M+Na]+ 701.40237 231.9
[M+NH4]+ 696.44697 231.2
[M+K]+ 717.37631 230.1
[M-H]- 677.40587 230.7
[M+Na-2H]- 699.38782 226.1
[M]+ 678.41260 231.3
[M]- 678.41370 231.3
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

patents stripe