CID 52931442

Protometagenin

Structural Information

Molecular Formula
C27H42O5
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C[C@H]([C@H]5[C@H]4CCC6=C[C@H]([C@H](C[C@]56C)O)O)O)C)C)OC1
InChI
InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)23-22(32-27)10-18-17-6-5-16-9-19(28)20(29)11-25(16,3)24(17)21(30)12-26(18,23)4/h9,14-15,17-24,28-30H,5-8,10-13H2,1-4H3/t14-,15+,17+,18+,19-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
NYHXCNKVSOIARD-MHJWWLGRSA-N
Compound name
(1S,2S,4S,5'R,6R,7S,8R,9S,11R,12S,13R,15S,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-11,15,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.30322 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 209.7
[M+Na]+ 469.29244 214.5
[M-H]- 445.29594 213.8
[M+NH4]+ 464.33704 228.1
[M+K]+ 485.26638 209.2
[M+H-H2O]+ 429.30048 204.5
[M+HCOO]- 491.30142 207.4
[M+CH3COO]- 505.31707 215.3
[M+Na-2H]- 467.27789 205.0
[M]+ 446.30267 202.3
[M]- 446.30377 202.3
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.