CID 22213524

5alpha,6alpha-epoxy-3beta,17-dihydroxy-16alpha-methylpregnan-20-one

Structural Information

Molecular Formula
C22H34O4
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H]4[C@@]5(O4)C[C@H](CC[C@@]5([C@H]3CC[C@@]2([C@]1(C(=O)C)O)C)C)O
InChI
InChI=1S/C22H34O4/c1-12-9-17-15-10-18-21(26-18)11-14(24)5-7-19(21,3)16(15)6-8-20(17,4)22(12,25)13(2)23/h12,14-18,24-25H,5-11H2,1-4H3/t12-,14+,15-,16+,17+,18+,19-,20+,21+,22+/m1/s1
InChIKey
KJCQIPXVQPRPPF-WOHDBFHPSA-N
Compound name
1-[(1S,2R,5S,7R,9S,11R,12S,14R,15R,16S)-5,15-dihydroxy-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.252976 186.5
[M+Na]+ 385.234918 194.0
[M-H]- 361.238424 190.8
[M+NH4]+ 380.279523 204.5
[M+K]+ 401.208858 191.5
[M+H-H2O]+ 345.242960 182.9
[M+HCOO]- 407.243901 188.4
[M+CH3COO]- 421.259551 194.5
[M+Na-2H]- 383.220366 187.8
[M]+ 362.24515142 186.2
[M]- 362.24624858 186.2
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

No patent data available for this compound.