CID 10070462

104004-96-8

Structural Information

Molecular Formula
C28H33NO2
SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)NC)C)O
InChI
InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1
InChIKey
IBLXOBHABOVXDY-WKWWZUSTSA-N
Compound name
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

72
Patents

415.25113 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.25841 209.9
[M+Na]+ 438.24035 220.2
[M-H]- 414.24385 214.2
[M+NH4]+ 433.28495 226.2
[M+K]+ 454.21429 204.4
[M+H-H2O]+ 398.24839 196.4
[M+HCOO]- 460.24933 216.1
[M+CH3COO]- 474.26498 215.8
[M+Na-2H]- 436.22580 207.4
[M]+ 415.25058 199.2
[M]- 415.25168 199.2
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.