CID 5854

52-72-2

Structural Information

Molecular Formula
C23H37NO3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C
InChI
InChI=1S/C23H37NO3/c1-22-8-7-18-16(17(22)5-6-21(22)26)4-3-15-13-20(25)19(14-23(15,18)2)24-9-11-27-12-10-24/h15-20,25H,3-14H2,1-2H3/t15-,16-,17-,18-,19-,20-,22-,23-/m0/s1
InChIKey
KFWLDVAUZFLXMB-UZBJCSTBSA-N
Compound name
(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.27734 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.28462 195.2
[M+Na]+ 398.26656 197.0
[M-H]- 374.27006 198.9
[M+NH4]+ 393.31116 211.7
[M+K]+ 414.24050 192.2
[M+H-H2O]+ 358.27460 186.0
[M+HCOO]- 420.27554 196.7
[M+CH3COO]- 434.29119 200.9
[M+Na-2H]- 396.25201 191.6
[M]+ 375.27679 183.6
[M]- 375.27789 183.6
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.