CID 102387

Cholest-5-en-3-ol (3beta)-, nitrate

Structural Information

Molecular Formula
C27H45NO3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[N+](=O)[O-])C)C
InChI
InChI=1S/C27H45NO3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-28(29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
YYFZLFRYFOLELG-DPAQBDIFSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

431.33994 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.34722 211.0
[M+Na]+ 454.32916 218.0
[M+NH4]+ 449.37376 222.0
[M+K]+ 470.30310 211.1
[M-H]- 430.33266 214.3
[M+Na-2H]- 452.31461 211.0
[M]+ 431.33939 212.9
[M]- 431.34049 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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