PubChemLite - Schilancidilactone w (C31H40O11)

Structural Information

Molecular Formula

SMILES

CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(C67C(CC=C4C(=O)C3(O5)O)C(OC6CC(=O)O7)(C)C)O)C)OC(=O)C

InChI

InChI=1S/C31H40O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h7,13-14,17-19,21-23,26,36-37H,8-12H2,1-6H3

InChIKey

COKUPTBGWVSAED-UHFFFAOYSA-N

Compound name

[2-(2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicos-12-en-17-yl)-1-(4-methyl-5-oxooxolan-2-yl)propyl] acetate

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]+	589.26438	206.8
[M+Na]+	611.24632	213.7
[M-H]-	587.24982	217.5
[M+NH4]+	606.29092	216.8
[M+K]+	627.22026	209.5
[M+H-H2O]+	571.25436	210.7
[M+HCOO]-	633.25530	204.5
[M+CH3COO]-	647.27095	212.2
[M+Na-2H]-	609.23177	223.0
[M]+	588.25655	212.0
[M]-	588.25765	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.26438

206.8

[M+Na]+

611.24632

213.7

[M-H]-

587.24982

217.5

[M+NH4]+

606.29092

216.8

[M+K]+

627.22026

209.5

[M+H-H2O]+

571.25436

210.7

[M+HCOO]-

633.25530

204.5

[M+CH3COO]-

647.27095

212.2

[M+Na-2H]-

609.23177

223.0

[M]+

588.25655

212.0

[M]-

588.25765

212.0

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

Schilancidilactone w

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe