CID 157009880

Alpha-spinasterol gentiobioside

Structural Information

Molecular Formula
C41H68O11
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C(C)C
InChI
InChI=1S/C41H68O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)50-39-37(48)35(46)33(44)31(52-39)20-49-38-36(47)34(45)32(43)30(19-42)51-38/h8-9,11,21-25,27-39,42-48H,7,10,12-20H2,1-6H3/b9-8+/t22-,23-,24+,25+,27-,28?,29?,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-/m1/s1
InChIKey
ATYJTMHKKALSMT-BLQZNRGMSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.47614 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.48342 269.7
[M+Na]+ 759.46536 271.5
[M-H]- 735.46886 265.9
[M+NH4]+ 754.50996 270.2
[M+K]+ 775.43930 269.2
[M+H-H2O]+ 719.47340 258.0
[M+HCOO]- 781.47434 271.5
[M+CH3COO]- 795.48999 274.8
[M+Na-2H]- 757.45081 291.5
[M]+ 736.47559 277.5
[M]- 736.47669 277.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.