PubChemLite - 28-norbrassinolide (C27H46O6)

Structural Information

Molecular Formula

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](CC(C)C)O)O

InChI

InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1

InChIKey

CJNLSQRTIXIHGW-BNYRCUELSA-N

Compound name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-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]+	467.33672	211.9
[M+Na]+	489.31866	211.0
[M-H]-	465.32216	211.8
[M+NH4]+	484.36326	223.9
[M+K]+	505.29260	211.1
[M+H-H2O]+	449.32670	209.3
[M+HCOO]-	511.32764	209.0
[M+CH3COO]-	525.34329	233.3
[M+Na-2H]-	487.30411	204.3
[M]+	466.32889	203.1
[M]-	466.32999	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.33672

211.9

[M+Na]+

489.31866

211.0

[M-H]-

465.32216

211.8

[M+NH4]+

484.36326

223.9

[M+K]+

505.29260

211.1

[M+H-H2O]+

449.32670

209.3

[M+HCOO]-

511.32764

209.0

[M+CH3COO]-

525.34329

233.3

[M+Na-2H]-

487.30411

204.3

[M]+

466.32889

203.1

[M]-

466.32999

203.1

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

28-norbrassinolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe