CID 93484091

93963-74-7

Structural Information

Molecular Formula
C24H34O6
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)([C@@H](COC(=O)C)O)O
InChI
InChI=1S/C24H34O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19-21,27-29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,20+,21+,22-,23-,24-/m0/s1
InChIKey
PISINOWVXAIVLQ-OCKJIAMASA-N
Compound name
[(2R)-2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.23553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.242806 200.2
[M+Na]+ 441.224748 205.6
[M-H]- 417.228254 200.8
[M+NH4]+ 436.269353 219.3
[M+K]+ 457.198688 201.2
[M+H-H2O]+ 401.232790 196.2
[M+HCOO]- 463.233731 205.0
[M+CH3COO]- 477.249381 223.3
[M+Na-2H]- 439.210196 198.7
[M]+ 418.23498142 198.1
[M]- 418.23607858 198.1
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.