CID 157010009

24(28)-dehydromakisterone

Structural Information

Molecular Formula
C28H44O7
SMILES
C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CC(=C)C(C)(C)O)O)O)O
InChI
InChI=1S/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-35H,1,7-11,13-14H2,2-6H3/t16?,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
InChIKey
XTSYLJLNVWBIFH-RPAREISOSA-N
Compound name
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.30872 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.31600 219.9
[M+Na]+ 515.29794 221.4
[M-H]- 491.30144 215.2
[M+NH4]+ 510.34254 233.6
[M+K]+ 531.27188 217.6
[M+H-H2O]+ 475.30598 219.2
[M+HCOO]- 537.30692 214.2
[M+CH3COO]- 551.32257 233.6
[M+Na-2H]- 513.28339 219.3
[M]+ 492.30817 213.8
[M]- 492.30927 213.8
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.