Compound np-019007 (C26H34O7)

Structural Information

Molecular Formula

SMILES

CC1C(=O)C2(C(C(=O)O1)C3(C(CC4C(OC(=O)C=CC4(C3CC2=C)C)(C)C)OC(=O)C)C)C

InChI

InChI=1S/C26H34O7/c1-13-11-17-24(6)10-9-19(28)33-23(4,5)16(24)12-18(32-15(3)27)26(17,8)20-22(30)31-14(2)21(29)25(13,20)7/h9-10,14,16-18,20H,1,11-12H2,2-8H3

InChIKey

JFYYCQXZVIOBKU-UHFFFAOYSA-N

Compound name

(2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.02,8.012,17]nonadec-3-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]+	459.237716	192.8
[M+Na]+	481.219658	200.5
[M-H]-	457.223164	200.1
[M+NH4]+	476.264263	209.1
[M+K]+	497.193598	202.0
[M+H-H2O]+	441.227700	187.7
[M+HCOO]-	503.228641	197.8
[M+CH3COO]-	517.244291	238.9
[M+Na-2H]-	479.205106	195.1
[M]+	458.22989142	192.8
[M]-	458.23098858	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.237716

192.8

[M+Na]+

481.219658

200.5

[M-H]-

457.223164

200.1

[M+NH4]+

476.264263

209.1

[M+K]+

497.193598

202.0

[M+H-H2O]+

441.227700

187.7

[M+HCOO]-

503.228641

197.8

[M+CH3COO]-

517.244291

238.9

[M+Na-2H]-

479.205106

195.1

[M]+

458.22989142

192.8

[M]-

458.23098858

192.8

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

Compound np-019007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe