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 234.4
[M+Na]+ 671.30382 239.0
[M-H]- 647.30732 231.1
[M+NH4]+ 666.34842 235.8
[M+K]+ 687.27776 234.5
[M+H-H2O]+ 631.31186 224.6
[M+HCOO]- 693.31280 237.8
[M+CH3COO]- 707.32845 241.8
[M+Na-2H]- 669.28927 255.6
[M]+ 648.31405 239.1
[M]- 648.31515 239.1
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.