CID 25137458

Sutherlandioside b

Structural Information

Molecular Formula
C36H60O10
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[C@H](C6(C)C)O)O)C)C
InChI
InChI=1S/C36H60O10/c1-18(8-9-23(39)32(4,5)46-30-28(44)27(43)26(42)21(16-37)45-30)19-10-11-34(7)29-20(38)14-22-31(2,3)24(40)15-25(41)36(22)17-35(29,36)13-12-33(19,34)6/h18-24,26-30,37-40,42-44H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,24-,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1
InChIKey
TZQVQOSZDDCXGL-BRSOWDSUSA-N
Compound name
(1S,3S,6R,8S,10S,11S,12S,15R,16R)-6,10-dihydroxy-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]octadecan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.41864 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.425916 236.6
[M+Na]+ 675.407858 243.3
[M-H]- 651.411364 234.7
[M+NH4]+ 670.452463 238.4
[M+K]+ 691.381798 234.1
[M+H-H2O]+ 635.415900 222.4
[M+HCOO]- 697.416841 240.4
[M+CH3COO]- 711.432491 264.9
[M+Na-2H]- 673.393306 257.4
[M]+ 652.41809142 241.2
[M]- 652.41918858 241.2
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.