CID 162422393

6alpha-hydroxy-28-norteasterone

Structural Information

Molecular Formula
C27H48O4
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(CC[C@@H](C4)O)C)O)C)[C@H]([C@@H](CC(C)C)O)O
InChI
InChI=1S/C27H48O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
ZZAPBLBSABULBK-FFMUGVTPSA-N
Compound name
(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-3,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.35526 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.36254 213.9
[M+Na]+ 459.34448 212.6
[M-H]- 435.34798 210.8
[M+NH4]+ 454.38908 229.0
[M+K]+ 475.31842 207.8
[M+H-H2O]+ 419.35252 210.0
[M+HCOO]- 481.35346 210.4
[M+CH3COO]- 495.36911 229.0
[M+Na-2H]- 457.32993 204.6
[M]+ 436.35471 204.1
[M]- 436.35581 204.1
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.