CID 12312773

Metagenin

Structural Information

Molecular Formula
C27H44O5
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]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)O)C)C)OC1
InChI
InChI=1S/C27H44O5/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/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
RYCUBFVMMAWZKH-OGQYGRRHSA-N
Compound name
(1S,2S,4S,5'R,6R,7S,8R,9S,11R,12S,13S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11,15,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

448.31888 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 211.0
[M+Na]+ 471.30810 214.7
[M-H]- 447.31160 214.5
[M+NH4]+ 466.35270 229.1
[M+K]+ 487.28204 209.5
[M+H-H2O]+ 431.31614 205.9
[M+HCOO]- 493.31708 207.1
[M+CH3COO]- 507.33273 216.0
[M+Na-2H]- 469.29355 205.3
[M]+ 448.31833 202.1
[M]- 448.31943 202.1
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