CID 21636157

Xeniasterol-a

Structural Information

Molecular Formula
C30H52O5
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)OC(=O)C)C
InChI
InChI=1S/C30H52O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-25-24(13-14-28(22,23)6)29(7)15-12-21(32)16-30(29,34)27(33)26(25)35-20(5)31/h17-19,21-27,32-34H,8-16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25-,26+,27+,28+,29+,30-/m0/s1
InChIKey
YNXOJQVJQLDURD-FCAZEUEMSA-N
Compound name
[(3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.38147 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.38875 225.0
[M+Na]+ 515.37069 225.0
[M-H]- 491.37419 223.2
[M+NH4]+ 510.41529 240.7
[M+K]+ 531.34463 221.0
[M+H-H2O]+ 475.37873 221.5
[M+HCOO]- 537.37967 222.2
[M+CH3COO]- 551.39532 241.5
[M+Na-2H]- 513.35614 216.2
[M]+ 492.38092 219.7
[M]- 492.38202 219.7
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.