CID 177538101

5-[(1r,3r,5r,8r,9s,10s,13r,14s,16s,17r)-1,3,14,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

Structural Information

Molecular Formula
C24H34O6
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@H]5[C@@]3([C@@H](C[C@@H](C5)O)O)C
InChI
InChI=1S/C24H34O6/c1-22-8-7-16-17(5-4-14-9-15(25)10-19(27)23(14,16)2)24(22,29)11-18(26)21(22)13-3-6-20(28)30-12-13/h3,6,12,14-19,21,25-27,29H,4-5,7-11H2,1-2H3/t14-,15-,16+,17-,18+,19-,21+,22-,23+,24+/m1/s1
InChIKey
RMFGOJNAZFIFPE-QHSJHSLLSA-N
Compound name
5-[(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.23553 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24281 199.8
[M+Na]+ 441.22475 205.6
[M-H]- 417.22825 203.2
[M+NH4]+ 436.26935 216.8
[M+K]+ 457.19869 200.9
[M+H-H2O]+ 401.23279 193.6
[M+HCOO]- 463.23373 202.5
[M+CH3COO]- 477.24938 206.5
[M+Na-2H]- 439.21020 199.7
[M]+ 418.23498 193.9
[M]- 418.23608 193.9
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.