CID 40872452

Estr-9-en-3-one, 11-(4-(dimethylamino)phenyl)-5,17-dihydroxy-17-(1-propynyl)-cyclic 1,2-ethanediyl acetal,(5a,11b,17b)-

Structural Information

Molecular Formula
C31H41NO4
SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC5(C[C@@]4(CC[C@@H]23)O)OCCO5)C6=CC=C(C=C6)N(C)C)C)O
InChI
InChI=1S/C31H41NO4/c1-5-13-30(34)15-11-25-23-10-14-29(33)20-31(35-17-18-36-31)16-12-26(29)27(23)24(19-28(25,30)2)21-6-8-22(9-7-21)32(3)4/h6-9,23-25,33-34H,10-12,14-20H2,1-4H3/t23-,24+,25-,28-,29+,30-/m0/s1
InChIKey
RIJGHAHZKTWZNK-NJPSTFMDSA-N
Compound name
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(dimethylamino)phenyl]-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

491.30356 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.31084 219.7
[M+Na]+ 514.29278 230.0
[M-H]- 490.29628 226.0
[M+NH4]+ 509.33738 235.7
[M+K]+ 530.26672 215.7
[M+H-H2O]+ 474.30082 206.6
[M+HCOO]- 536.30176 220.7
[M+CH3COO]- 550.31741 224.8
[M+Na-2H]- 512.27823 216.5
[M]+ 491.30301 210.2
[M]- 491.30411 210.2
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

patents stripe