Artabotryol a (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)C

InChI

InChI=1S/C30H48O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h18-20,23-25,31H,8-17H2,1-7H3/t18-,19+,20-,23+,24?,25-,28-,29-,30+/m1/s1

InChIKey

RAVLYMWHELNCTR-MAKMCECFSA-N

Compound name

(3R,6S)-6-[(1S)-1-[(3R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-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	213.7
[M+Na]+	479.349568	217.6
[M-H]-	455.353074	219.1
[M+NH4]+	474.394173	233.0
[M+K]+	495.323508	212.5
[M+H-H2O]+	439.357610	206.1
[M+HCOO]-	501.358551	214.4
[M+CH3COO]-	515.374201	219.5
[M+Na-2H]-	477.335016	208.6
[M]+	456.35980142	206.7
[M]-	456.36089858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

213.7

[M+Na]+

479.349568

217.6

[M-H]-

455.353074

219.1

[M+NH4]+

474.394173

233.0

[M+K]+

495.323508

212.5

[M+H-H2O]+

439.357610

206.1

[M+HCOO]-

501.358551

214.4

[M+CH3COO]-

515.374201

219.5

[M+Na-2H]-

477.335016

208.6

[M]+

456.35980142

206.7

[M]-

456.36089858

206.7

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

Artabotryol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe