CID 15928948

Schembl26439793

Structural Information

Molecular Formula
C25H40O2
SMILES
C[C@H](CCC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C25H40O2/c1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4/h7,16,19-23,27H,5-6,8-15H2,1-4H3/t16-,19+,20+,21-,22+,23+,24+,25-/m1/s1
InChIKey
BWZMDPHOOVIMHX-OUWYMICPSA-N
Compound name
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

372.30283 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.31011 198.3
[M+Na]+ 395.29205 200.4
[M-H]- 371.29555 200.1
[M+NH4]+ 390.33665 218.2
[M+K]+ 411.26599 194.4
[M+H-H2O]+ 355.30009 192.0
[M+HCOO]- 417.30103 203.6
[M+CH3COO]- 431.31668 220.9
[M+Na-2H]- 393.27750 193.6
[M]+ 372.30228 191.3
[M]- 372.30338 191.3
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