CID 171117829

(22r,25r)-15alpha,23alpha-dihydroxy-5alpha-spirostane-3,26-dione

Structural Information

Molecular Formula
C27H40O6
SMILES
C[C@@H]1C[C@H]([C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)C)O)C)OC1=O)O
InChI
InChI=1S/C27H40O6/c1-13-11-19(29)27(33-24(13)31)14(2)20-23(32-27)22(30)21-17-6-5-15-12-16(28)7-9-25(15,3)18(17)8-10-26(20,21)4/h13-15,17-23,29-30H,5-12H2,1-4H3/t13-,14+,15+,17-,18+,19-,20+,21-,22-,23-,25+,26-,27-/m1/s1
InChIKey
QULCUXHAEXZKDY-UYOJODKWSA-N
Compound name
(1R,2S,3R,3'R,4R,5'R,6R,7S,8R,9S,12S,13S,18S)-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2',16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.2825 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28978 210.1
[M+Na]+ 483.27172 215.2
[M-H]- 459.27522 215.2
[M+NH4]+ 478.31632 228.3
[M+K]+ 499.24566 210.5
[M+H-H2O]+ 443.27976 205.3
[M+HCOO]- 505.28070 208.0
[M+CH3COO]- 519.29635 216.0
[M+Na-2H]- 481.25717 205.0
[M]+ 460.28195 203.4
[M]- 460.28305 203.4
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.