CID 138453972

(4r,5s,9r,10r,13r,14s,17s)-4,14-dihydroxy-10,13-dimethyl-17-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C27H44O6
SMILES
C[C@]12CCC[C@H]([C@H]1C(=O)C=C3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)O
InChI
InChI=1S/C27H44O6/c1-23(2,31)12-10-21(30)26(5,32)20-9-14-27(33)17-15-19(29)22-18(28)7-6-11-24(22,3)16(17)8-13-25(20,27)4/h15-16,18,20-22,28,30-33H,6-14H2,1-5H3/t16-,18+,20-,21+,22-,24+,25+,26+,27+/m0/s1
InChIKey
RGQVZPRFMDWMFZ-YMJCLNJISA-N
Compound name
(4R,5S,9R,10R,13R,14S,17S)-4,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-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

464.31378 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 216.5
[M+Na]+ 487.30300 218.4
[M-H]- 463.30650 213.1
[M+NH4]+ 482.34760 232.1
[M+K]+ 503.27694 214.0
[M+H-H2O]+ 447.31104 214.4
[M+HCOO]- 509.31198 213.4
[M+CH3COO]- 523.32763 228.4
[M+Na-2H]- 485.28845 217.2
[M]+ 464.31323 210.9
[M]- 464.31433 210.9
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.