CID 46926128

26-hydroxybrassinolide

Structural Information

Molecular Formula
C28H48O7
SMILES
C[C@@H](C1CCC2[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)CO)O)O
InChI
InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17?,18?,19?,20?,21+,22-,23+,24+,25+,27+,28+/m0/s1
InChIKey
WPKOZIBAIWHRJZ-QDMVLMCESA-N
Compound name
(2R,4R,5S,7S,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

496.34 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.34728 212.4
[M+Na]+ 519.32922 212.0
[M+NH4]+ 514.37382 217.5
[M+K]+ 535.30316 211.3
[M-H]- 495.33272 209.9
[M+Na-2H]- 517.31467 206.5
[M]+ 496.33945 211.1
[M]- 496.34055 211.1
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

patents stripe