PubChemLite - 6-keto-28-homobrassinolide (C29H50O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H]([C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)C(C)C

InChI

InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1

InChIKey

WADMTJKRYLAHQV-JZSPVGNFSA-N

Compound name

(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-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]+	479.37308	221.4
[M+Na]+	501.35502	219.9
[M-H]-	477.35852	218.2
[M+NH4]+	496.39962	234.8
[M+K]+	517.32896	216.0
[M+H-H2O]+	461.36306	218.4
[M+HCOO]-	523.36400	216.5
[M+CH3COO]-	537.37965	238.8
[M+Na-2H]-	499.34047	210.3
[M]+	478.36525	213.1
[M]-	478.36635	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.37308

221.4

[M+Na]+

501.35502

219.9

[M-H]-

477.35852

218.2

[M+NH4]+

496.39962

234.8

[M+K]+

517.32896

216.0

[M+H-H2O]+

461.36306

218.4

[M+HCOO]-

523.36400

216.5

[M+CH3COO]-

537.37965

238.8

[M+Na-2H]-

499.34047

210.3

[M]+

478.36525

213.1

[M]-

478.36635

213.1

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

6-keto-28-homobrassinolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe