CID 120613

53-07-6

Structural Information

Molecular Formula
C26H43NO3
SMILES
C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([C@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)N5CCOCC5)O
InChI
InChI=1S/C26H43NO3/c1-16-13-21-19-6-5-18-14-23(29)22(27-9-11-30-12-10-27)15-26(18,4)20(19)7-8-25(21,3)24(16)17(2)28/h16,18-24,29H,5-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23+,24-,25+,26+/m1/s1
InChIKey
RBGTZEXXXAODTP-VGKVMHIYSA-N
Compound name
1-[(2S,3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-hydroxy-10,13,16-trimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.32428 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.33156 207.7
[M+Na]+ 440.31350 208.7
[M-H]- 416.31700 211.1
[M+NH4]+ 435.35810 222.6
[M+K]+ 456.28744 204.0
[M+H-H2O]+ 400.32154 198.9
[M+HCOO]- 462.32248 207.0
[M+CH3COO]- 476.33813 212.3
[M+Na-2H]- 438.29895 201.0
[M]+ 417.32373 196.8
[M]- 417.32483 196.8
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.