Ns00120461 (C26H34O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)C)C)C6=CC(=O)OC=C6

InChI

InChI=1S/C26H34O6/c1-14(27)31-22-21(15-8-11-30-20(29)12-15)25(3)10-7-18-19(26(25)23(22)32-26)5-4-16-13-17(28)6-9-24(16,18)2/h8,11-12,16-19,21-23,28H,4-7,9-10,13H2,1-3H3

InChIKey

BNZAGRNEEMGADQ-UHFFFAOYSA-N

Compound name

[14-hydroxy-7,11-dimethyl-6-(2-oxopyran-4-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-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]+	443.242806	200.7
[M+Na]+	465.224748	207.9
[M-H]-	441.228254	209.7
[M+NH4]+	460.269353	212.7
[M+K]+	481.198688	207.1
[M+H-H2O]+	425.232790	194.4
[M+HCOO]-	487.233731	204.0
[M+CH3COO]-	501.249381	208.3
[M+Na-2H]-	463.210196	201.4
[M]+	442.23498142	203.2
[M]-	442.23607858	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.242806

200.7

[M+Na]+

465.224748

207.9

[M-H]-

441.228254

209.7

[M+NH4]+

460.269353

212.7

[M+K]+

481.198688

207.1

[M+H-H2O]+

425.232790

194.4

[M+HCOO]-

487.233731

204.0

[M+CH3COO]-

501.249381

208.3

[M+Na-2H]-

463.210196

201.4

[M]+

442.23498142

203.2

[M]-

442.23607858

203.2

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

Ns00120461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe