CID 25137459

Sutherlandioside d

Structural Information

Molecular Formula
C36H58O9
SMILES
C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3[C@H](C[C@@H]6[C@]4(C5)C(=O)C=CC6(C)C)O)C)C
InChI
InChI=1S/C36H58O9/c1-19(8-9-24(39)32(4,5)45-30-28(43)27(42)26(41)22(17-37)44-30)20-10-13-34(7)29-21(38)16-23-31(2,3)12-11-25(40)36(23)18-35(29,36)15-14-33(20,34)6/h11-12,19-24,26-30,37-39,41-43H,8-10,13-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1
InChIKey
SWNUBPWWSLUXMU-MVNMJQGYSA-N
Compound name
(1S,3S,8S,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-5-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.4081 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.41538 237.6
[M+Na]+ 657.39732 239.2
[M-H]- 633.40082 237.9
[M+NH4]+ 652.44192 243.8
[M+K]+ 673.37126 240.1
[M+H-H2O]+ 617.40536 237.9
[M+HCOO]- 679.40630 225.6
[M+CH3COO]- 693.42195 262.1
[M+Na-2H]- 655.38277 236.0
[M]+ 634.40755 240.3
[M]- 634.40865 240.3
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.