PubChemLite - 24-epibrassinolide (C28H48O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)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

InChIKey

IXVMHGVQKLDRKH-UHFFFAOYSA-N

Compound name

15-(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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	481.35238	210.5
[M+Na]+	503.33432	211.1
[M+NH4]+	498.37892	216.6
[M+K]+	519.30826	209.6
[M-H]-	479.33782	209.0
[M+Na-2H]-	501.31977	205.5
[M]+	480.34455	209.8
[M]-	480.34565	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.35238

210.5

[M+Na]+

503.33432

211.1

[M+NH4]+

498.37892

216.6

[M+K]+

519.30826

209.6

[M-H]-

479.33782

209.0

[M+Na-2H]-

501.31977

205.5

[M]+

480.34455

209.8

[M]-

480.34565

209.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

24-epibrassinolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe