CID 131883194

6742-94-5

Structural Information

Molecular Formula
C23H33BF2O4
SMILES
B(OC1=C(C[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C)C)C)C(=O)C)(F)F
InChI
InChI=1S/C23H33BF2O4/c1-13(27)17-12-23(4)15(11-20(17)30-24(25)26)5-6-16-18-7-8-21(29-14(2)28)22(18,3)10-9-19(16)23/h15-16,18-19,21H,5-12H2,1-4H3/t15-,16-,18-,19-,21-,22-,23-/m0/s1
InChIKey
LBXDVOWOHGLSTF-AXYIOXFOSA-N
Compound name
[(5S,8R,9S,10S,13S,14S,17S)-2-acetyl-3-difluoroboranyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.244 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.25128 202.2
[M+Na]+ 445.23322 206.0
[M-H]- 421.23672 203.1
[M+NH4]+ 440.27782 220.7
[M+K]+ 461.20716 201.7
[M+H-H2O]+ 405.24126 194.6
[M+HCOO]- 467.24220 206.8
[M+CH3COO]- 481.25785 230.0
[M+Na-2H]- 443.21867 196.6
[M]+ 422.24345 196.7
[M]- 422.24455 196.7
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.