CID 115196

Brassinolide

Structural Information

Molecular Formula
C28H48O6
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=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)O
InChI
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1
InChIKey
IXVMHGVQKLDRKH-KNBKMWSGSA-N
Compound name
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2054
References

11562
Patents

480.3451 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.35238 214.6
[M+Na]+ 503.33432 213.1
[M-H]- 479.33782 214.4
[M+NH4]+ 498.37892 226.1
[M+K]+ 519.30826 213.8
[M+H-H2O]+ 463.34236 212.4
[M+HCOO]- 525.34330 210.5
[M+CH3COO]- 539.35895 237.0
[M+Na-2H]- 501.31977 205.8
[M]+ 480.34455 205.7
[M]- 480.34565 205.7
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