CID 479222

[(3r,5r,10s,13r,17r)-11-(2,2-dimethylpropanoylamino)-17-(4-methoxy-1-methyl-4-oxo-butyl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

Structural Information

Molecular Formula
C37H51NO6
SMILES
CC(CCC(=O)OC)[C@H]1CCC2[C@@]1(C(=O)C(=C3C2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C5=CC=CC=C5)C)NC(=O)C(C)(C)C)C
InChI
InChI=1S/C37H51NO6/c1-22(13-18-29(39)43-7)27-16-17-28-26-15-14-24-21-25(44-33(41)23-11-9-8-10-12-23)19-20-36(24,5)30(26)31(32(40)37(27,28)6)38-34(42)35(2,3)4/h8-12,22,24-28H,13-21H2,1-7H3,(H,38,42)/t22?,24-,25-,26?,27-,28?,36+,37-/m1/s1
InChIKey
OONLKWWDTYPHEA-HFLAGSFCSA-N
Compound name
[(3R,5R,10S,13R,17R)-11-(2,2-dimethylpropanoylamino)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.37164 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.37892 247.7
[M+Na]+ 628.36086 246.3
[M-H]- 604.36436 252.4
[M+NH4]+ 623.40546 257.4
[M+K]+ 644.33480 243.6
[M+H-H2O]+ 588.36890 240.3
[M+HCOO]- 650.36984 250.0
[M+CH3COO]- 664.38549 267.8
[M+Na-2H]- 626.34631 241.2
[M]+ 605.37109 246.1
[M]- 605.37219 246.1
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.