CID 21629549

Certonardosterol f

Structural Information

Molecular Formula
C27H48O4
SMILES
C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI
InChI=1S/C27H48O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
GAVMUEBNINHFDC-WADCUEKASA-N
Compound name
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

436.35526 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.36254 213.7
[M+Na]+ 459.34448 213.6
[M-H]- 435.34798 211.0
[M+NH4]+ 454.38908 229.2
[M+K]+ 475.31842 208.3
[M+H-H2O]+ 419.35252 209.8
[M+HCOO]- 481.35346 211.2
[M+CH3COO]- 495.36911 229.4
[M+Na-2H]- 457.32993 205.0
[M]+ 436.35471 205.0
[M]- 436.35581 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe