CID 40872452

84371-64-2

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 215.1
[M+Na]+ 514.29278 222.6
[M+NH4]+ 509.33738 224.2
[M+K]+ 530.26672 209.9
[M-H]- 490.29628 213.6
[M+Na-2H]- 512.27823 215.5
[M]+ 491.30301 215.5
[M]- 491.30411 215.5
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