CID 126961120

Brassinolide 22-o-sulfate

Structural Information

Molecular Formula
C28H48O9S
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)OS(=O)(=O)O
InChI
InChI=1S/C28H48O9S/c1-14(2)15(3)24(31)25(37-38(33,34)35)16(4)18-7-8-19-17-13-36-26(32)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-31H,7-13H2,1-6H3,(H,33,34,35)/t15-,16-,17?,18?,19-,20?,21+,22-,23+,24+,25+,27+,28+/m0/s1
InChIKey
MDJSEODEPHDJBE-XZDDVQLQSA-N
Compound name
[(2S,3R,4R,5S)-2-[(2R,4R,5S,7S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-15-yl]-4-hydroxy-5,6-dimethylheptan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

560.3019 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.30918 220.9
[M+Na]+ 583.29112 217.2
[M-H]- 559.29462 219.1
[M+NH4]+ 578.33572 228.8
[M+K]+ 599.26506 221.6
[M+H-H2O]+ 543.29916 220.6
[M+HCOO]- 605.30010 211.4
[M+CH3COO]- 619.31575 246.2
[M+Na-2H]- 581.27657 216.9
[M]+ 560.30135 217.5
[M]- 560.30245 217.5
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.