CID 21629552

Certonardosterol i

Structural Information

Molecular Formula
C29H50O5
SMILES
C[C@@H](CO)[C@@H](C)/C(=C/[C@@H](C)[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](C4)O)C)O)O)C)O)/C
InChI
InChI=1S/C29H50O5/c1-16(19(4)18(3)15-30)11-17(2)21-13-23(32)26-28(21,6)10-8-25-27(5)9-7-20(31)12-22(27)24(33)14-29(25,26)34/h11,17-26,30-34H,7-10,12-15H2,1-6H3/b16-11+/t17-,18+,19+,20+,21-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1
InChIKey
KPNZIJDIWSLXBI-ZESZIVLYSA-N
Compound name
(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6R)-7-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.3658 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.37308 222.2
[M+Na]+ 501.35502 222.0
[M-H]- 477.35852 218.0
[M+NH4]+ 496.39962 237.2
[M+K]+ 517.32896 216.9
[M+H-H2O]+ 461.36306 219.8
[M+HCOO]- 523.36400 216.8
[M+CH3COO]- 537.37965 234.9
[M+Na-2H]- 499.34047 213.3
[M]+ 478.36525 213.4
[M]- 478.36635 213.4
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.