CID 3086044

Asterogenol

Structural Information

Molecular Formula
C21H34O3
SMILES
C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI
InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,12-16,18-19,22-24H,4-6,8-11H2,1-3H3/t12-,13+,14+,15-,16+,18-,19+,20-,21-/m1/s1
InChIKey
XCGDFVUIBHDDNK-JMGMBTOPSA-N
Compound name
(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

334.2508 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 185.0
[M+Na]+ 357.24002 189.1
[M-H]- 333.24352 185.4
[M+NH4]+ 352.28462 205.7
[M+K]+ 373.21396 183.1
[M+H-H2O]+ 317.24806 180.2
[M+HCOO]- 379.24900 189.8
[M+CH3COO]- 393.26465 192.2
[M+Na-2H]- 355.22547 182.8
[M]+ 334.25025 176.8
[M]- 334.25135 176.8
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.