CID 16048638

Schembl1230966

Structural Information

Molecular Formula
C24H36O4
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)CC5)O)C)O)O
InChI
InChI=1S/C24H36O4/c1-22-9-7-17(26)12-15(22)4-6-19-21(22)20(27)13-23(2)18(8-10-24(19,23)28)14-3-5-16(25)11-14/h11,15,17-21,26-28H,3-10,12-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22+,23-,24+/m1/s1
InChIKey
CTQXLIFPKAKNFP-SBWCPZHBSA-N
Compound name
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

84
Patents

388.26135 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.26863 198.4
[M+Na]+ 411.25057 202.9
[M-H]- 387.25407 201.9
[M+NH4]+ 406.29517 220.1
[M+K]+ 427.22451 195.6
[M+H-H2O]+ 371.25861 193.4
[M+HCOO]- 433.25955 202.7
[M+CH3COO]- 447.27520 205.1
[M+Na-2H]- 409.23602 194.1
[M]+ 388.26080 189.2
[M]- 388.26190 189.2
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

patents stripe