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]+ 653.42592 236.6
[M+Na]+ 675.40786 243.3
[M-H]- 651.41136 234.7
[M+NH4]+ 670.45246 238.4
[M+K]+ 691.38180 234.1
[M+H-H2O]+ 635.41590 222.4
[M+HCOO]- 697.41684 240.4
[M+CH3COO]- 711.43249 264.9
[M+Na-2H]- 673.39331 257.4
[M]+ 652.41809 241.2
[M]- 652.41919 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.