PubChemLite - Kihadalactone a (C30H40O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)([C@H](CC(=O)OC2(C)C)OC(=O)C)C

InChI

InChI=1S/C30H40O7/c1-17(31)35-24-14-23-27(3,4)37-26(33)15-25(36-18(2)32)30(23,7)22-10-12-28(5)20(19-11-13-34-16-19)8-9-21(28)29(22,24)6/h9,11,13,16,20,22-25H,8,10,12,14-15H2,1-7H3/t20-,22-,23-,24+,25-,28-,29-,30+/m0/s1

InChIKey

ONWYJKOVGIGNQN-IFRITVQJSA-N

Compound name

[(1R,2R,3S,8R,10R,11R,15R,16S)-3-acetyloxy-15-(furan-3-yl)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] 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]+	513.28468	217.2
[M+Na]+	535.26662	223.0
[M-H]-	511.27012	227.3
[M+NH4]+	530.31122	234.1
[M+K]+	551.24056	222.1
[M+H-H2O]+	495.27466	213.2
[M+HCOO]-	557.27560	223.8
[M+CH3COO]-	571.29125	243.6
[M+Na-2H]-	533.25207	214.5
[M]+	512.27685	218.3
[M]-	512.27795	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.28468

217.2

[M+Na]+

535.26662

223.0

[M-H]-

511.27012

227.3

[M+NH4]+

530.31122

234.1

[M+K]+

551.24056

222.1

[M+H-H2O]+

495.27466

213.2

[M+HCOO]-

557.27560

223.8

[M+CH3COO]-

571.29125

243.6

[M+Na-2H]-

533.25207

214.5

[M]+

512.27685

218.3

[M]-

512.27795

218.3

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

Kihadalactone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe