CID 3006427

Hexopyranoside, (3.beta.)-stigmast-5-en-3-yl 6-o-(1-oxotetradecyl)-

Structural Information

Molecular Formula
C49H86O7
SMILES
CCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O
InChI
InChI=1S/C49H86O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-43(50)54-32-42-44(51)45(52)46(53)47(56-42)55-37-27-29-48(6)36(31-37)23-24-38-40-26-25-39(49(40,7)30-28-41(38)48)34(5)21-22-35(9-2)33(3)4/h23,33-35,37-42,44-47,51-53H,8-22,24-32H2,1-7H3/t34-,35-,37+,38?,39-,40?,41?,42?,44?,45?,46?,47?,48+,49-/m1/s1
InChIKey
CSXINXSKAXRKKW-HIXFYGHKSA-N
Compound name
[6-[[(3S,10R,13R,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]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.6373 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.64458 301.1
[M+Na]+ 809.62652 291.4
[M-H]- 785.63002 298.4
[M+NH4]+ 804.67112 300.2
[M+K]+ 825.60046 287.8
[M+H-H2O]+ 769.63456 293.5
[M+HCOO]- 831.63550 289.1
[M+CH3COO]- 845.65115 298.2
[M+Na-2H]- 807.61197 282.8
[M]+ 786.63675 299.6
[M]- 786.63785 299.6
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.