Combretanone c (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C

InChI

InChI=1S/C30H48O3/c1-19(9-8-12-25(2,3)33)20-10-13-28(7)24-21(31)17-22-26(4,5)23(32)11-14-29(22)18-30(24,29)16-15-27(20,28)6/h8,12,19-22,24,31,33H,9-11,13-18H2,1-7H3/b12-8+/t19-,20-,21+,22+,24+,27-,28+,29-,30+/m1/s1

InChIKey

RROWKYAPFZNHKO-FVOKRUCCSA-N

Compound name

(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-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]+	457.367626	211.6
[M+Na]+	479.349568	216.7
[M-H]-	455.353074	214.5
[M+NH4]+	474.394173	228.6
[M+K]+	495.323508	212.6
[M+H-H2O]+	439.357610	208.8
[M+HCOO]-	501.358551	210.5
[M+CH3COO]-	515.374201	235.2
[M+Na-2H]-	477.335016	210.8
[M]+	456.35980142	211.2
[M]-	456.36089858	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

211.6

[M+Na]+

479.349568

216.7

[M-H]-

455.353074

214.5

[M+NH4]+

474.394173

228.6

[M+K]+

495.323508

212.6

[M+H-H2O]+

439.357610

208.8

[M+HCOO]-

501.358551

210.5

[M+CH3COO]-

515.374201

235.2

[M+Na-2H]-

477.335016

210.8

[M]+

456.35980142

211.2

[M]-

456.36089858

211.2

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

Combretanone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe