CID 5496003

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

Structural Information

Molecular Formula
C47H82O7
SMILES
CCCCCCCCCCCC(=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/C47H82O7/c1-8-10-11-12-13-14-15-16-17-18-41(48)52-30-40-42(49)43(50)44(51)45(54-40)53-35-25-27-46(6)34(29-35)21-22-36-38-24-23-37(47(38,7)28-26-39(36)46)32(5)19-20-33(9-2)31(3)4/h21,31-33,35-40,42-45,49-51H,8-20,22-30H2,1-7H3/t32-,33-,35+,36?,37-,38?,39?,40?,42?,43?,44?,45?,46+,47-/m1/s1
InChIKey
NDCYNQNHRYPFEO-XAMMMAOSSA-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 dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.6061 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.61338 293.6
[M+Na]+ 781.59532 284.9
[M-H]- 757.59882 291.4
[M+NH4]+ 776.63992 294.0
[M+K]+ 797.56926 281.6
[M+H-H2O]+ 741.60336 286.3
[M+HCOO]- 803.60430 282.4
[M+CH3COO]- 817.61995 293.1
[M+Na-2H]- 779.58077 276.2
[M]+ 758.60555 291.6
[M]- 758.60665 291.6
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.