PubChemLite - Chebi:187146 (C30H42O8)

Structural Information

Molecular Formula

SMILES

CC(C1CC(C2C1(CCC3C2CC4C5(C3(C(=O)C=CC5O)C)O4)C)OC(=O)C)C6CC7(C(O7)(C(O6)O)C)C

InChI

InChI=1S/C30H42O8/c1-14(20-13-27(4)29(6,38-27)25(34)36-20)18-12-19(35-15(2)31)24-16-11-23-30(37-23)22(33)8-7-21(32)28(30,5)17(16)9-10-26(18,24)3/h7-8,14,16-20,22-25,33-34H,9-13H2,1-6H3

InChIKey

QYJHRILRWPBICK-UHFFFAOYSA-N

Compound name

[6-hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-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]+	531.29524	210.7
[M+Na]+	553.27718	215.4
[M-H]-	529.28068	217.3
[M+NH4]+	548.32178	215.6
[M+K]+	569.25112	221.0
[M+H-H2O]+	513.28522	209.0
[M+HCOO]-	575.28616	202.0
[M+CH3COO]-	589.30181	214.5
[M+Na-2H]-	551.26263	209.9
[M]+	530.28741	218.6
[M]-	530.28851	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.29524

210.7

[M+Na]+

553.27718

215.4

[M-H]-

529.28068

217.3

[M+NH4]+

548.32178

215.6

[M+K]+

569.25112

221.0

[M+H-H2O]+

513.28522

209.0

[M+HCOO]-

575.28616

202.0

[M+CH3COO]-

589.30181

214.5

[M+Na-2H]-

551.26263

209.9

[M]+

530.28741

218.6

[M]-

530.28851

218.6

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

Chebi:187146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe