CID 171116449

Punicesterone g

Structural Information

Molecular Formula
C28H46O6
SMILES
C[C@@H]([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)[C@@H](C[C@H](CO)C(C)C)O
InChI
InChI=1S/C28H46O6/c1-15(2)17(14-29)10-22(30)16(3)18-7-9-28(34)20-11-23(31)21-12-24(32)25(33)13-26(21,4)19(20)6-8-27(18,28)5/h11,15-19,21-22,24-25,29-30,32-34H,6-10,12-14H2,1-5H3/t16-,17+,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1
InChIKey
ZYMJGGGMFRKAAF-WERUMUNESA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-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

478.32944 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.33672 219.1
[M+Na]+ 501.31866 220.0
[M-H]- 477.32216 215.5
[M+NH4]+ 496.36326 234.0
[M+K]+ 517.29260 215.9
[M+H-H2O]+ 461.32670 216.6
[M+HCOO]- 523.32764 215.7
[M+CH3COO]- 537.34329 234.5
[M+Na-2H]- 499.30411 212.1
[M]+ 478.32889 213.1
[M]- 478.32999 213.1
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.