CID 13845862

28-nortyphasterol

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H](CC(C)C)O)O
InChI
InChI=1S/C27H46O4/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/h15-22,24-25,28,30-31H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey
LEHNWZXASREXJG-GZKOXJRBSA-N
Compound name
(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

434.3396 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 212.2
[M+Na]+ 457.32882 211.6
[M-H]- 433.33232 210.5
[M+NH4]+ 452.37342 228.0
[M+K]+ 473.30276 206.9
[M+H-H2O]+ 417.33686 208.0
[M+HCOO]- 479.33780 210.4
[M+CH3COO]- 493.35345 230.4
[M+Na-2H]- 455.31427 203.3
[M]+ 434.33905 203.4
[M]- 434.34015 203.4
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

patents stripe