CID 21117680

Schembl248173

Structural Information

Molecular Formula
C27H46O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4[C@@]3(C(CCC4)O)C)C
InChI
InChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-12-13-21-19-16-24(28)23-10-7-11-25(29)27(23,5)22(19)14-15-26(20,21)4/h17-23,25,29H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,25?,26-,27-/m1/s1
InChIKey
DUGQRYZRHIVADK-GGLGBZJVSA-N
Compound name
(8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

608
Patents

402.3498 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 207.3
[M+Na]+ 425.33902 208.4
[M-H]- 401.34252 208.5
[M+NH4]+ 420.38362 226.2
[M+K]+ 441.31296 202.2
[M+H-H2O]+ 385.34706 201.2
[M+HCOO]- 447.34800 210.3
[M+CH3COO]- 461.36365 228.4
[M+Na-2H]- 423.32447 200.2
[M]+ 402.34925 199.9
[M]- 402.35035 199.9
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