CID 442138

Absinthin

Structural Information

Molecular Formula
C30H40O6
SMILES
C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O
InChI
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKey
PZHWYURJZAPXAN-ILOFNVQHSA-N
Compound name
(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

863
Patents

496.2825 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.28978 222.7
[M+Na]+ 519.27172 232.5
[M-H]- 495.27522 233.8
[M+NH4]+ 514.31632 241.9
[M+K]+ 535.24566 220.8
[M+H-H2O]+ 479.27976 225.1
[M+HCOO]- 541.28070 227.1
[M+CH3COO]- 555.29635 229.1
[M+Na-2H]- 517.25717 213.9
[M]+ 496.28195 220.9
[M]- 496.28305 220.9
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