CID 12312690

Makisterone a

Structural Information

Molecular Formula
C28H46O7
SMILES
C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O
InChI
InChI=1S/C28H46O7/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/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1
InChIKey
IJRBORPEVKCEQD-JMQWOFAPSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-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

4
References

96
Patents

494.32434 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.33162 221.1
[M+Na]+ 517.31356 222.3
[M-H]- 493.31706 216.3
[M+NH4]+ 512.35816 234.8
[M+K]+ 533.28750 219.1
[M+H-H2O]+ 477.32160 220.3
[M+HCOO]- 539.32254 215.2
[M+CH3COO]- 553.33819 234.2
[M+Na-2H]- 515.29901 220.4
[M]+ 494.32379 215.6
[M]- 494.32489 215.6
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

patents stripe