CID 163110987

(5s,8s,9r,10r,13r,14s,17r)-17-[(e,2r,5s)-5,6-dimethylhept-3-en-2-yl]-9-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4h-cyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C28H44O2
SMILES
C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)O)C
InChI
InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-25-10-9-21-17-22(29)13-14-27(21,6)28(25,30)16-15-26(23,24)5/h7-8,13-14,18-21,23-25,30H,9-12,15-17H2,1-6H3/b8-7+/t19-,20-,21+,23-,24+,25+,26-,27+,28-/m1/s1
InChIKey
LXNHIAYJWDWMIX-AZLIKZCHSA-N
Compound name
(5S,8S,9R,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.33414 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.34142 208.5
[M+Na]+ 435.32336 210.6
[M-H]- 411.32686 210.0
[M+NH4]+ 430.36796 228.7
[M+K]+ 451.29730 204.1
[M+H-H2O]+ 395.33140 202.5
[M+HCOO]- 457.33234 211.9
[M+CH3COO]- 471.34799 228.9
[M+Na-2H]- 433.30881 202.6
[M]+ 412.33359 201.6
[M]- 412.33469 201.6
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.