CID 3052373

Ib003

Structural Information

Molecular Formula
C27H47NO2
SMILES
CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@@H](C)O)C)C
InChI
InChI=1S/C27H47NO2/c1-6-28(7-2)16-17-30-21-12-14-26(4)20(18-21)8-9-22-24-11-10-23(19(3)29)27(24,5)15-13-25(22)26/h8,19,21-25,29H,6-7,9-18H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
WKNRJHYKBLWKMI-DPAQBDIFSA-N
Compound name
(1R)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.3607 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.36798 209.6
[M+Na]+ 440.34992 209.9
[M-H]- 416.35342 212.0
[M+NH4]+ 435.39452 228.0
[M+K]+ 456.32386 205.1
[M+H-H2O]+ 400.35796 202.2
[M+HCOO]- 462.35890 216.5
[M+CH3COO]- 476.37455 234.7
[M+Na-2H]- 438.33537 205.1
[M]+ 417.36015 205.1
[M]- 417.36125 205.1
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.