CID 102515310

Brassinolide-23-o-glucoside

Structural Information

Molecular Formula
C34H58O11
SMILES
C[C@@H](C1CC[C@@H]2[C@@]1(CCC3C2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C34H58O11/c1-15(2)16(3)30(45-32-29(41)28(40)27(39)25(13-35)44-32)26(38)17(4)19-7-8-20-18-14-43-31(42)22-11-23(36)24(37)12-34(22,6)21(18)9-10-33(19,20)5/h15-30,32,35-41H,7-14H2,1-6H3/t16-,17-,18?,19?,20-,21?,22+,23-,24+,25+,26+,27+,28-,29+,30+,32+,33+,34+/m0/s1
InChIKey
ZGXCUMDOLQMEFX-GFSZBVRDSA-N
Compound name
(2R,4R,5S,7S,12S,16S)-4,5-dihydroxy-15-[(2S,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

642.3979 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.40518 237.0
[M+Na]+ 665.38712 237.0
[M+NH4]+ 660.43172 236.8
[M+K]+ 681.36106 241.2
[M-H]- 641.39062 230.5
[M+Na-2H]- 663.37257 250.2
[M]+ 642.39735 234.9
[M]- 642.39845 234.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.