CID 53262728

Paraminabeolide a

Structural Information

Molecular Formula
C28H36O4
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C=O)C
InChI
InChI=1S/C28H36O4/c1-16-13-25(32-26(31)17(16)2)18(3)22-7-8-24-21-6-5-19-14-20(30)9-11-27(19,4)23(21)10-12-28(22,24)15-29/h9,11,14-15,18,21-25H,5-8,10,12-13H2,1-4H3/t18-,21+,22+,23-,24-,25+,27-,28-/m0/s1
InChIKey
TXZGYZBGLCFIQO-JFDBTBFLSA-N
Compound name
(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.26135 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.26863 207.3
[M+Na]+ 459.25057 212.1
[M-H]- 435.25407 214.9
[M+NH4]+ 454.29517 223.9
[M+K]+ 475.22451 207.2
[M+H-H2O]+ 419.25861 199.2
[M+HCOO]- 481.25955 213.7
[M+CH3COO]- 495.27520 214.6
[M+Na-2H]- 457.23602 203.1
[M]+ 436.26080 203.2
[M]- 436.26190 203.2
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.