CID 21629557

Certonardosterol m

Structural Information

Molecular Formula
C28H50O6
SMILES
C[C@H](CC[C@@H](C)[C@H](C)CO)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C)O
InChI
InChI=1S/C28H50O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h15-25,29-34H,6-14H2,1-5H3/t15-,16-,17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1
InChIKey
QLEHTNPUVWZOQF-ZNCSQDSCSA-N
Compound name
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R,6S)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.36075 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.36803 221.7
[M+Na]+ 505.34997 222.1
[M-H]- 481.35347 216.6
[M+NH4]+ 500.39457 236.1
[M+K]+ 521.32391 217.5
[M+H-H2O]+ 465.35801 219.6
[M+HCOO]- 527.35895 216.0
[M+CH3COO]- 541.37460 234.2
[M+Na-2H]- 503.33542 214.0
[M]+ 482.36020 214.3
[M]- 482.36130 214.3
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

No patent data available for this compound.