CID 165368641

17alpha-sitoindoside ix

Structural Information

Molecular Formula
C34H48O12
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C34H48O12/c1-15-11-21(44-29(41)18(15)14-43-30-28(40)27(39)26(38)22(13-35)45-30)16(2)33(42)10-8-19-17-12-25-34(46-25)24(37)6-5-23(36)32(34,4)20(17)7-9-31(19,33)3/h5-6,16-17,19-22,24-28,30,35,37-40,42H,7-14H2,1-4H3/t16-,17+,19+,20+,21-,22-,24+,25-,26-,27+,28-,30-,31+,32+,33+,34-/m1/s1
InChIKey
KWIFYNJSBRPQGZ-MHWLCCPPSA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.3146 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.32188 248.4
[M+Na]+ 671.30382 246.1
[M+NH4]+ 666.34842 246.6
[M+K]+ 687.27776 252.7
[M-H]- 647.30732 240.6
[M+Na-2H]- 669.28927 259.7
[M]+ 648.31405 244.9
[M]- 648.31515 244.9
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.