CID 52931403

22s-hydroxysitosterol

Structural Information

Molecular Formula
C29H50O2
SMILES
CC[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C
InChI
InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28-,29+/m0/s1
InChIKey
YCZQDKIUGZGCAN-REJZWNMHSA-N
Compound name
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2
Patents

430.38107 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 216.5
[M+Na]+ 453.37029 215.4
[M-H]- 429.37379 215.9
[M+NH4]+ 448.41489 233.1
[M+K]+ 469.34423 209.8
[M+H-H2O]+ 413.37833 210.8
[M+HCOO]- 475.37927 216.5
[M+CH3COO]- 489.39492 232.8
[M+Na-2H]- 451.35574 207.3
[M]+ 430.38052 208.5
[M]- 430.38162 208.5
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