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]+ 737.483416 269.7
[M+Na]+ 759.465358 271.5
[M-H]- 735.468864 265.9
[M+NH4]+ 754.509963 270.2
[M+K]+ 775.439298 269.2
[M+H-H2O]+ 719.473400 258.0
[M+HCOO]- 781.474341 271.5
[M+CH3COO]- 795.489991 274.8
[M+Na-2H]- 757.450806 291.5
[M]+ 736.47559142 277.5
[M]- 736.47668858 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.