CID 171119351

Austrobuxusin d

Structural Information

Molecular Formula
C19H20O7
SMILES
C/C=C/1\[C@@H]2[C@]3([C@H]4[C@H](O4)[C@@]5([C@]3([C@H](O2)[C@H]6[C@H]([C@@H]5C(=O)O6)C(=C)C)C)O)OC1=O
InChI
InChI=1S/C19H20O7/c1-5-7-11-19(26-15(7)20)14-13(25-14)18(22)9-8(6(2)3)10(23-16(9)21)12(24-11)17(18,19)4/h5,8-14,22H,2H2,1,3-4H3/b7-5+/t8-,9+,10+,11+,12+,13-,14+,17+,18-,19+/m0/s1
InChIKey
UEBCKPWWSVUNBO-WETXCHJFSA-N
Compound name
(1R,2R,4S,5R,6S,9R,10S,12R,13E,16R,17R)-13-ethylidene-5-hydroxy-16-methyl-17-prop-1-en-2-yl-3,8,11,15-tetraoxahexacyclo[8.5.1.16,9.01,12.02,4.05,16]heptadecane-7,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1209 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 168.5
[M+Na]+ 383.11012 180.0
[M-H]- 359.11362 176.2
[M+NH4]+ 378.15472 187.8
[M+K]+ 399.08406 177.6
[M+H-H2O]+ 343.11816 172.3
[M+HCOO]- 405.11910 172.7
[M+CH3COO]- 419.13475 179.8
[M+Na-2H]- 381.09557 170.2
[M]+ 360.12035 178.7
[M]- 360.12145 178.7
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

No patent data available for this compound.