CID 255298

1780-97-8

Structural Information

Molecular Formula
C23H33BrO5
SMILES
CC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)Br)O
InChI
InChI=1S/C23H33BrO5/c1-12(25)23(28)19(24)10-17-16-6-5-14-9-15(29-13(2)26)7-8-21(14,3)20(16)18(27)11-22(17,23)4/h14-17,19-20,28H,5-11H2,1-4H3/t14-,15-,16-,17-,19-,20+,21-,22-,23+/m0/s1
InChIKey
DHFXZXVWFURDJS-UDHGNGJMSA-N
Compound name
[(3S,5S,8S,9S,10S,13S,14S,16S,17R)-17-acetyl-16-bromo-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.15115 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.15843 205.2
[M+Na]+ 491.14037 212.5
[M-H]- 467.14387 210.0
[M+NH4]+ 486.18497 226.6
[M+K]+ 507.11431 201.3
[M+H-H2O]+ 451.14841 207.1
[M+HCOO]- 513.14935 208.9
[M+CH3COO]- 527.16500 229.4
[M+Na-2H]- 489.12582 203.4
[M]+ 468.15060 219.6
[M]- 468.15170 219.6
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.