Ixocarpanolide (C28H40O6)

Structural Information

Molecular Formula

SMILES

CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O

InChI

InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3

InChIKey

MLMDWCVFKUVZGH-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-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]+	473.28978	209.7
[M+Na]+	495.27172	216.1
[M-H]-	471.27522	216.0
[M+NH4]+	490.31632	220.5
[M+K]+	511.24566	214.4
[M+H-H2O]+	455.27976	205.4
[M+HCOO]-	517.28070	206.6
[M+CH3COO]-	531.29635	215.6
[M+Na-2H]-	493.25717	209.9
[M]+	472.28195	209.9
[M]-	472.28305	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.28978

209.7

[M+Na]+

495.27172

216.1

[M-H]-

471.27522

216.0

[M+NH4]+

490.31632

220.5

[M+K]+

511.24566

214.4

[M+H-H2O]+

455.27976

205.4

[M+HCOO]-

517.28070

206.6

[M+CH3COO]-

531.29635

215.6

[M+Na-2H]-

493.25717

209.9

[M]+

472.28195

209.9

[M]-

472.28305

209.9

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

Ixocarpanolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe