CID 171117830

(22r,25r)-15alpha,23alpha-dihydroxy-5alpha-spirostan-1-ene-3,26-dione

Structural Information

Molecular Formula
C27H38O6
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(C=CC(=O)C6)C)C)O)C)OC1=O)O
InChI
InChI=1S/C27H38O6/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/h7,9,13-15,17-23,29-30H,5-6,8,10-12H2,1-4H3/t13-,14+,15+,17-,18+,19-,20+,21-,22-,23-,25+,26-,27-/m1/s1
InChIKey
HTOYYUAYTRTMHM-UYOJODKWSA-N
Compound name
(1R,2S,3R,3'R,4R,5'R,6R,7S,8R,9S,12S,13R,18S)-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,6'-oxane]-2',16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.26685 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.27413 208.9
[M+Na]+ 481.25607 215.0
[M-H]- 457.25957 214.6
[M+NH4]+ 476.30067 227.3
[M+K]+ 497.23001 210.3
[M+H-H2O]+ 441.26411 204.0
[M+HCOO]- 503.26505 208.4
[M+CH3COO]- 517.28070 215.4
[M+Na-2H]- 479.24152 204.7
[M]+ 458.26630 203.7
[M]- 458.26740 203.7
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.