CID 171118767

11-hydroxy-cyasterone

Structural Information

Molecular Formula
C29H44O9
SMILES
C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(C[C@H]([C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O)O
InChI
InChI=1S/C29H44O9/c1-13-15(14(2)38-25(13)35)8-23(34)28(5,36)22-6-7-29(37)17-10-18(30)16-9-19(31)20(32)11-26(16,3)24(17)21(33)12-27(22,29)4/h10,13-16,19-24,31-34,36-37H,6-9,11-12H2,1-5H3/t13-,14+,15-,16-,19+,20-,21+,22-,23+,24+,26-,27+,28+,29+/m0/s1
InChIKey
GYHHEOJCLAGQCK-HNWGTDKPSA-N
Compound name
(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2985 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30578 225.2
[M+Na]+ 559.28772 228.1
[M-H]- 535.29122 225.3
[M+NH4]+ 554.33232 237.9
[M+K]+ 575.26166 225.5
[M+H-H2O]+ 519.29576 225.1
[M+HCOO]- 581.29670 220.1
[M+CH3COO]- 595.31235 243.6
[M+Na-2H]- 557.27317 221.3
[M]+ 536.29795 221.5
[M]- 536.29905 221.5
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.