CID 10478758

Secasterone

Structural Information

Molecular Formula
C28H46O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]5[C@@H](C4)O5)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
InChI
InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23+,24-,25+,26+,27+,28+/m0/s1
InChIKey
WDGGOKUICSKRHH-UWDHJCPDSA-N
Compound name
(1S,2R,4S,6R,8S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

13
Patents

446.3396 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.346876 207.1
[M+Na]+ 469.328818 208.9
[M-H]- 445.332324 208.6
[M+NH4]+ 464.373423 217.9
[M+K]+ 485.302758 205.7
[M+H-H2O]+ 429.336860 203.8
[M+HCOO]- 491.337801 203.4
[M+CH3COO]- 505.353451 237.5
[M+Na-2H]- 467.314266 200.0
[M]+ 446.33905142 204.9
[M]- 446.34014858 204.9
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