CID 107549

4427-85-4

Structural Information

Molecular Formula
C23H36O4
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4[C@H]5CC(=O)OC5)O)C)O
InChI
InChI=1S/C23H36O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h14-19,24,26H,3-13H2,1-2H3/t14-,15+,16-,17+,18-,19+,21-,22+,23-/m0/s1
InChIKey
CIQHGVTXALCNSM-ROIXOECXSA-N
Compound name
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

376.26135 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.26863 193.1
[M+Na]+ 399.25057 198.8
[M+NH4]+ 394.29517 205.6
[M+K]+ 415.22451 191.3
[M-H]- 375.25407 196.5
[M+Na-2H]- 397.23602 193.6
[M]+ 376.26080 195.0
[M]- 376.26190 195.0
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