CID 16733128

Schembl18157023

Structural Information

Molecular Formula
C23H34O3S
SMILES
C[C@]12CC[C@@H](C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)SC)O
InChI
InChI=1S/C23H34O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,15-18,20,24H,4-11,13H2,1-3H3/t15-,16-,17-,18+,20+,21-,22-,23+/m0/s1
InChIKey
DIYKBOABTLXNQD-SEUNIJHQSA-N
Compound name
(3S,7R,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-7-methylsulfanylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

390.22287 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.23015 192.8
[M+Na]+ 413.21209 199.9
[M+NH4]+ 408.25669 206.6
[M+K]+ 429.18603 189.4
[M-H]- 389.21559 196.7
[M+Na-2H]- 411.19754 194.8
[M]+ 390.22232 195.8
[M]- 390.22342 195.8
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

patents stripe