CID 16064933

119302-24-8

Structural Information

Molecular Formula
C29H48N2O4
SMILES
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)N6CCCC6
InChI
InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
YBZSVMDKHBRYNB-RIQJFVKASA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

488.36142 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.36870 224.2
[M+Na]+ 511.35064 222.7
[M-H]- 487.35414 228.6
[M+NH4]+ 506.39524 235.8
[M+K]+ 527.32458 218.2
[M+H-H2O]+ 471.35868 214.3
[M+HCOO]- 533.35962 220.7
[M+CH3COO]- 547.37527 226.6
[M+Na-2H]- 509.33609 213.0
[M]+ 488.36087 211.8
[M]- 488.36197 211.8
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

patents stripe