PubChemLite - 2-deoxybrassinolide (C28H48O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3

InChIKey

LLFIMDUWAVPJEJ-UHFFFAOYSA-N

Compound name

15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-5-hydroxy-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]+	465.35748	212.4
[M+Na]+	487.33942	210.7
[M-H]-	463.34292	213.1
[M+NH4]+	482.38402	224.9
[M+K]+	503.31336	210.7
[M+H-H2O]+	447.34746	209.6
[M+HCOO]-	509.34840	209.6
[M+CH3COO]-	523.36405	235.3
[M+Na-2H]-	485.32487	203.8
[M]+	464.34965	203.1
[M]-	464.35075	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.35748

212.4

[M+Na]+

487.33942

210.7

[M-H]-

463.34292

213.1

[M+NH4]+

482.38402

224.9

[M+K]+

503.31336

210.7

[M+H-H2O]+

447.34746

209.6

[M+HCOO]-

509.34840

209.6

[M+CH3COO]-

523.36405

235.3

[M+Na-2H]-

485.32487

203.8

[M]+

464.34965

203.1

[M]-

464.35075

203.1

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

2-deoxybrassinolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe