Ns00057352 (C25H34O6)

Structural Information

Molecular Formula

SMILES

CC12CC(C3C(C1CC4C2(OCCCCO4)C(=O)CO)CCC5=CC(=O)C=CC35C)O

InChI

InChI=1S/C25H34O6/c1-23-8-7-16(27)11-15(23)5-6-17-18-12-21-25(20(29)14-26,31-10-4-3-9-30-21)24(18,2)13-19(28)22(17)23/h7-8,11,17-19,21-22,26,28H,3-6,9-10,12-14H2,1-2H3

InChIKey

PTKCJHKEPGKYJI-UHFFFAOYSA-N

Compound name

12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethyl-16,21-dioxapentacyclo[12.9.0.02,11.05,10.015,22]tricosa-5,8-dien-7-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]+	431.242806	215.2
[M+Na]+	453.224748	218.3
[M-H]-	429.228254	216.4
[M+NH4]+	448.269353	222.1
[M+K]+	469.198688	217.1
[M+H-H2O]+	413.232790	210.0
[M+HCOO]-	475.233731	214.6
[M+CH3COO]-	489.249381	215.1
[M+Na-2H]-	451.210196	209.4
[M]+	430.23498142	212.1
[M]-	430.23607858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.242806

215.2

[M+Na]+

453.224748

218.3

[M-H]-

429.228254

216.4

[M+NH4]+

448.269353

222.1

[M+K]+

469.198688

217.1

[M+H-H2O]+

413.232790

210.0

[M+HCOO]-

475.233731

214.6

[M+CH3COO]-

489.249381

215.1

[M+Na-2H]-

451.210196

209.4

[M]+

430.23498142

212.1

[M]-

430.23607858

212.1

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

Ns00057352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe