CID 440682

Schembl15292878

Structural Information

Molecular Formula
C27H44O3
SMILES
CC(C)CCCC(C)C1CCC2C1([C@H](CC3C2[C@@H](CC4=CC(=O)CCC34C)O)O)C
InChI
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17?,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1
InChIKey
UQPYXHJTHPHOMM-LWVUBWKTSA-N
Compound name
(7R,12S)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

77
Patents

416.32904 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 207.0
[M+Na]+ 439.31826 213.5
[M+NH4]+ 434.36286 217.3
[M+K]+ 455.29220 205.1
[M-H]- 415.32176 207.9
[M+Na-2H]- 437.30371 205.7
[M]+ 416.32849 208.2
[M]- 416.32959 208.2
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