CID 163156370

(3s,8s,9s,10r,13r,14s,17r)-3-hydroxy-10,13-dimethyl-17-[(2r)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C28H44O2
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=C[C@H](CC[C@]34C)O)C
InChI
InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17,19-24,29H,3,7-14,16H2,1-2,4-6H3/t19-,20+,21+,22-,23+,24+,27-,28-/m1/s1
InChIKey
PGHGVYMWJFFGAE-ZCHWLGCVSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.33414 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.34142 208.4
[M+Na]+ 435.32336 210.0
[M-H]- 411.32686 209.9
[M+NH4]+ 430.36796 226.7
[M+K]+ 451.29730 203.5
[M+H-H2O]+ 395.33140 202.5
[M+HCOO]- 457.33234 211.7
[M+CH3COO]- 471.34799 231.1
[M+Na-2H]- 433.30881 200.8
[M]+ 412.33359 201.5
[M]- 412.33469 201.5
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

No patent data available for this compound.