CID 3048382

Potassium cymarylate

Structural Information

Molecular Formula
C30H44O10
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C(=O)O)OC)O
InChI
InChI=1S/C30H44O10/c1-16-25(32)22(37-3)13-24(39-16)40-18-4-10-29(26(33)34)20-5-8-27(2)19(17-12-23(31)38-15-17)7-11-30(27,36)21(20)6-9-28(29,35)14-18/h12,16,18-22,24-25,32,35-36H,4-11,13-15H2,1-3H3,(H,33,34)/t16-,18+,19-,20+,21-,22+,24+,25-,27-,28+,29-,30+/m1/s1
InChIKey
LVJBDPRLUSORMZ-BWYNRVMNSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.29346 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.30074 227.7
[M+Na]+ 587.28268 229.0
[M-H]- 563.28618 232.7
[M+NH4]+ 582.32728 239.7
[M+K]+ 603.25662 228.4
[M+H-H2O]+ 547.29072 223.6
[M+HCOO]- 609.29166 223.2
[M+CH3COO]- 623.30731 246.8
[M+Na-2H]- 585.26813 223.7
[M]+ 564.29291 223.3
[M]- 564.29401 223.3
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

No patent data available for this compound.