CID 170325770

Schembl26642470

Structural Information

Molecular Formula
C27H40O6
SMILES
CC(C)CCC(=O)[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O
InChI
InChI=1S/C27H40O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h8,12,15,18,20-22,29-30,32-33H,6-7,9-11,13-14H2,1-5H3/t18-,20+,21-,22-,24+,25+,26+,27+/m0/s1
InChIKey
FGVSLGUJXWEAGT-GDQRBCJQSA-N
Compound name
(2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

460.2825 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28978 212.7
[M+Na]+ 483.27172 216.5
[M-H]- 459.27522 211.4
[M+NH4]+ 478.31632 229.3
[M+K]+ 499.24566 211.9
[M+H-H2O]+ 443.27976 209.9
[M+HCOO]- 505.28070 213.3
[M+CH3COO]- 519.29635 231.0
[M+Na-2H]- 481.25717 211.3
[M]+ 460.28195 209.6
[M]- 460.28305 209.6
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

patents stripe