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 241.2
[M+Na]+ 665.38712 235.9
[M-H]- 641.39062 235.3
[M+NH4]+ 660.43172 238.4
[M+K]+ 681.36106 226.0
[M+H-H2O]+ 625.39516 225.4
[M+HCOO]- 687.39610 240.2
[M+CH3COO]- 701.41175 264.3
[M+Na-2H]- 663.37257 259.4
[M]+ 642.39735 246.2
[M]- 642.39845 246.2
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.