CID 21155584

11-keto fuidic acid

Structural Information

Molecular Formula
C31H44O6
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CCC1=O)C)C(=O)C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C
InChI
InChI=1S/C31H44O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-22,25,27H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,25-,27-,29-,30-,31-/m0/s1
InChIKey
XHWNFPOLQYKPKS-CNZZPSATSA-N
Compound name
(2Z)-2-[(4S,5S,8S,9S,10S,13R,14S,16S)-16-acetyloxy-4,8,10,14-tetramethyl-3,11-dioxo-2,4,5,6,7,9,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.3138 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.32108 220.3
[M+Na]+ 535.30302 222.8
[M-H]- 511.30652 221.4
[M+NH4]+ 530.34762 236.4
[M+K]+ 551.27696 218.0
[M+H-H2O]+ 495.31106 216.9
[M+HCOO]- 557.31200 221.4
[M+CH3COO]- 571.32765 247.7
[M+Na-2H]- 533.28847 212.5
[M]+ 512.31325 217.2
[M]- 512.31435 217.2
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.