CID 3037102

Beta-sitosteryl sulfate

Structural Information

Molecular Formula
C29H50O4S
SMILES
CC[C@H](CC[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)OS(=O)(=O)O)C)C)C(C)C
InChI
InChI=1S/C29H50O4S/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(33-34(30,31)32)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27H,7-9,11-18H2,1-6H3,(H,30,31,32)/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
IPVNPUHVCZJVOI-VJSFXXLFSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2063
Patents

494.343 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.35028 221.9
[M+Na]+ 517.33222 221.4
[M-H]- 493.33572 221.9
[M+NH4]+ 512.37682 237.0
[M+K]+ 533.30616 217.5
[M+H-H2O]+ 477.34026 217.6
[M+HCOO]- 539.34120 218.9
[M+CH3COO]- 553.35685 240.8
[M+Na-2H]- 515.31767 217.3
[M]+ 494.34245 221.1
[M]- 494.34355 221.1
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

patents stripe