CID 14034721

25-acetoxy-ergosta-3beta,5alpha,6beta-triol

Structural Information

Molecular Formula
C30H52O5
SMILES
C[C@H](CC[C@H](C)C(C)(C)OC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21+,22+,23-,24+,25+,26-,28-,29-,30+/m1/s1
InChIKey
NTYRSMDNACWFJE-GCYJJEFRSA-N
Compound name
[(3S,6R)-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

492.38147 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.38875 225.6
[M+Na]+ 515.37069 225.4
[M-H]- 491.37419 223.6
[M+NH4]+ 510.41529 241.2
[M+K]+ 531.34463 221.5
[M+H-H2O]+ 475.37873 222.4
[M+HCOO]- 537.37967 222.4
[M+CH3COO]- 551.39532 239.7
[M+Na-2H]- 513.35614 220.1
[M]+ 492.38092 220.2
[M]- 492.38202 220.2
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

No patent data available for this compound.