CID 90658058

20-hydroxyecdysonate

Structural Information

Molecular Formula
C27H42O9
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2C(C)([C@@H](CCC(C)(C(=O)O)O)O)O)O
InChI
InChI=1S/C27H42O9/c1-23-13-19(30)18(29)12-16(23)17(28)11-15-14(23)5-8-24(2)20(6-10-27(15,24)36)26(4,35)21(31)7-9-25(3,34)22(32)33/h11,14,16,18-21,29-31,34-36H,5-10,12-13H2,1-4H3,(H,32,33)/t14-,16-,18+,19-,20-,21+,23+,24+,25?,26?,27+/m0/s1
InChIKey
CBVIQTRBPLDFEH-CPDIQSOBSA-N
Compound name
(5R)-2,5,6-trihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5
Patents

510.2829 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.29018 220.7
[M+Na]+ 533.27212 221.5
[M-H]- 509.27562 214.6
[M+NH4]+ 528.31672 232.6
[M+K]+ 549.24606 219.3
[M+H-H2O]+ 493.28016 220.5
[M+HCOO]- 555.28110 214.0
[M+CH3COO]- 569.29675 234.0
[M+Na-2H]- 531.25757 221.5
[M]+ 510.28235 215.8
[M]- 510.28345 215.8
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.