CID 162422397

6alpha-hydroxy-28-norcastasterone

Structural Information

Molecular Formula
C27H48O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)O)C)[C@H]([C@@H](CC(C)C)O)O
InChI
InChI=1S/C27H48O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-25,28-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKey
OAYNXMLLFRHUSD-RRLWMNRQSA-N
Compound name
(2R,3S,5S,6S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.3502 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.35748 215.7
[M+Na]+ 475.33942 214.7
[M-H]- 451.34292 211.6
[M+NH4]+ 470.38402 229.7
[M+K]+ 491.31336 210.4
[M+H-H2O]+ 435.34746 212.7
[M+HCOO]- 497.34840 210.8
[M+CH3COO]- 511.36405 230.8
[M+Na-2H]- 473.32487 206.1
[M]+ 452.34965 206.4
[M]- 452.35075 206.4
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.