CID 53262739

Minabeolide 1

Structural Information

Molecular Formula
C28H38O3
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)C
InChI
InChI=1S/C28H38O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15,18,21-25H,6-9,11,13-14H2,1-5H3/t18-,21-,22+,23-,24-,25+,27-,28+/m0/s1
InChIKey
XNASBJNLSIWJAM-CCSWOSDBSA-N
Compound name
(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.2821 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.28938 205.8
[M+Na]+ 445.27132 210.6
[M-H]- 421.27482 213.5
[M+NH4]+ 440.31592 223.2
[M+K]+ 461.24526 205.4
[M+H-H2O]+ 405.27936 197.6
[M+HCOO]- 467.28030 211.9
[M+CH3COO]- 481.29595 213.2
[M+Na-2H]- 443.25677 201.2
[M]+ 422.28155 200.8
[M]- 422.28265 200.8
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.