CID 120821

862-38-4

Structural Information

Molecular Formula
C25H39NO5
SMILES
CC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)N5CCOCC5)O
InChI
InChI=1S/C25H39NO5/c1-15(27)25(30)21(26-8-10-31-11-9-26)13-19-18-5-4-16-12-17(28)6-7-23(16,2)22(18)20(29)14-24(19,25)3/h16-19,21-22,28,30H,4-14H2,1-3H3/t16-,17-,18-,19-,21-,22+,23-,24-,25+/m0/s1
InChIKey
QVYRIDFRDMXCJB-NBUDFYBCSA-N
Compound name
(3S,5S,8S,9S,10S,13S,14S,16S,17S)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-16-morpholin-4-yl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.28284 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.29012 206.8
[M+Na]+ 456.27206 209.0
[M-H]- 432.27556 209.3
[M+NH4]+ 451.31666 222.2
[M+K]+ 472.24600 205.1
[M+H-H2O]+ 416.28010 199.0
[M+HCOO]- 478.28104 205.4
[M+CH3COO]- 492.29669 211.5
[M+Na-2H]- 454.25751 202.7
[M]+ 433.28229 197.1
[M]- 433.28339 197.1
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.