PubChemLite - 14alpha-hydroxyixocarpanolide (C28H40O7)

Structural Information

Molecular Formula

SMILES

CC1CC(OC(=O)C1C)C(C)(C2CCC3(C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)O

InChI

InChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3

InChIKey

SPZVPSAUINZULS-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,18-dihydroxy-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]+	489.28468	211.2
[M+Na]+	511.26662	218.0
[M-H]-	487.27012	216.3
[M+NH4]+	506.31122	222.5
[M+K]+	527.24056	217.3
[M+H-H2O]+	471.27466	208.0
[M+HCOO]-	533.27560	206.3
[M+CH3COO]-	547.29125	216.8
[M+Na-2H]-	509.25207	213.1
[M]+	488.27685	212.4
[M]-	488.27795	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28468

211.2

[M+Na]+

511.26662

218.0

[M-H]-

487.27012

216.3

[M+NH4]+

506.31122

222.5

[M+K]+

527.24056

217.3

[M+H-H2O]+

471.27466

208.0

[M+HCOO]-

533.27560

206.3

[M+CH3COO]-

547.29125

216.8

[M+Na-2H]-

509.25207

213.1

[M]+

488.27685

212.4

[M]-

488.27795

212.4

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

14alpha-hydroxyixocarpanolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe