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

1
Patents

446.30322 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.310496 209.7
[M+Na]+ 469.292438 214.5
[M-H]- 445.295944 213.8
[M+NH4]+ 464.337043 228.1
[M+K]+ 485.266378 209.2
[M+H-H2O]+ 429.300480 204.5
[M+HCOO]- 491.301421 207.4
[M+CH3COO]- 505.317071 215.3
[M+Na-2H]- 467.277886 205.0
[M]+ 446.30267142 202.3
[M]- 446.30376858 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

patents stripe