CID 52931372

22,23-epoxy-5beta-campestan-3beta-ol

Structural Information

Molecular Formula
C28H48O2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C5C(O5)[C@@H](C)C(C)C
InChI
InChI=1S/C28H48O2/c1-16(2)17(3)25-26(30-25)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29H,7-15H2,1-6H3/t17-,18-,19+,20-,21-,22+,23-,24-,25?,26?,27-,28+/m0/s1
InChIKey
NTJZUWWTNLXHQE-YFLCQPOASA-N
Compound name
(3S,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[3-[(2S)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.36542 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.37270 202.8
[M+Na]+ 439.35464 204.8
[M-H]- 415.35814 208.1
[M+NH4]+ 434.39924 214.8
[M+K]+ 455.32858 201.5
[M+H-H2O]+ 399.36268 197.5
[M+HCOO]- 461.36362 203.0
[M+CH3COO]- 475.37927 208.1
[M+Na-2H]- 437.34009 195.8
[M]+ 416.36487 198.5
[M]- 416.36597 198.5
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

No patent data available for this compound.