CID 21629550

Certonardosterol g

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](/C=C/[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/C27H46O4/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/h6-7,15-25,28-31H,8-14H2,1-5H3/b7-6+/t16-,17+,18-,19+,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
PNJDDNGAXOYFJN-JMNWVQTPSA-N
Compound name
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-5-hydroxy-6-methylhept-3-en-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

434.3396 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 212.6
[M+Na]+ 457.32882 212.9
[M-H]- 433.33232 210.0
[M+NH4]+ 452.37342 228.3
[M+K]+ 473.30276 207.0
[M+H-H2O]+ 417.33686 208.9
[M+HCOO]- 479.33780 210.3
[M+CH3COO]- 493.35345 228.2
[M+Na-2H]- 455.31427 204.0
[M]+ 434.33905 203.2
[M]- 434.34015 203.2
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