PubChemLite - 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	210.6
[M+Na]+	495.27172	220.3
[M+NH4]+	490.31632	222.4
[M+K]+	511.24566	213.5
[M-H]-	471.27522	222.4
[M+Na-2H]-	493.25717	213.1
[M]+	472.28195	217.0
[M]-	472.28305	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.28978

210.6

[M+Na]+

495.27172

220.3

[M+NH4]+

490.31632

222.4

[M+K]+

511.24566

213.5

[M-H]-

471.27522

222.4

[M+Na-2H]-

493.25717

213.1

[M]+

472.28195

217.0

[M]-

472.28305

217.0

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