CID 12313203

Nogiragenin

Structural Information

Molecular Formula
C27H44O4
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(CC[C@@H](C6)O)C)O)C)C)OC1
InChI
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
IVURHZJIYJKPLX-HPVOFZEMSA-N
Compound name
(1S,2S,4S,5'R,6R,7S,8R,9S,11R,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 208.3
[M+Na]+ 455.31319 211.8
[M-H]- 431.31669 212.9
[M+NH4]+ 450.35779 227.5
[M+K]+ 471.28713 206.4
[M+H-H2O]+ 415.32123 202.2
[M+HCOO]- 477.32217 205.9
[M+CH3COO]- 491.33782 213.7
[M+Na-2H]- 453.29864 202.6
[M]+ 432.32342 198.9
[M]- 432.32452 198.9
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.