CID 11820980

Cholestan-6-one, 3-hydroxy-, hydrazone, (3b,5a,8x,9x)-

Structural Information

Molecular Formula
C27H48N2O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2C/C(=N\N)/[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C27H48N2O/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29-28)24-15-19(30)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,30H,6-16,28H2,1-5H3/b29-25+/t18-,19+,20?,21-,22+,23?,24-,26-,27-/m1/s1
InChIKey
HIHWBUOWACJHMY-KVYVBGQTSA-N
Compound name
(3S,5S,6E,10R,13R,14S,17R)-6-hydrazinylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.37668 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.38396 208.4
[M+Na]+ 439.36590 208.5
[M-H]- 415.36940 210.1
[M+NH4]+ 434.41050 226.6
[M+K]+ 455.33984 202.6
[M+H-H2O]+ 399.37394 201.8
[M+HCOO]- 461.37488 214.2
[M+CH3COO]- 475.39053 237.7
[M+Na-2H]- 437.35135 202.1
[M]+ 416.37613 199.2
[M]- 416.37723 199.2
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

No patent data available for this compound.