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]+ 418.331556 207.7
[M+Na]+ 440.313498 208.7
[M-H]- 416.317004 211.1
[M+NH4]+ 435.358103 222.6
[M+K]+ 456.287438 204.0
[M+H-H2O]+ 400.321540 198.9
[M+HCOO]- 462.322481 207.0
[M+CH3COO]- 476.338131 212.3
[M+Na-2H]- 438.298946 201.0
[M]+ 417.32373142 196.8
[M]- 417.32482858 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.