PubChemLite - Heteranthin (C26H34O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C(=O)OC)/C)/C)(C)C

InChI

InChI=1S/C26H34O3/c1-19(11-8-9-14-21(3)25(28)29-7)12-10-13-20(2)15-16-24-22(4)17-23(27)18-26(24,5)6/h8-17,24H,18H2,1-7H3/b9-8+,12-10+,16-15+,19-11+,20-13+,21-14+/t24-/m1/s1

InChIKey

NRLVZXUWVPUCFW-WFCITUQGSA-N

Compound name

methyl (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]trideca-2,4,6,8,10,12-hexaenoate

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]+	395.25808	195.2
[M+Na]+	417.24002	199.1
[M-H]-	393.24352	197.1
[M+NH4]+	412.28462	209.0
[M+K]+	433.21396	192.8
[M+H-H2O]+	377.24806	189.9
[M+HCOO]-	439.24900	209.7
[M+CH3COO]-	453.26465	224.4
[M+Na-2H]-	415.22547	188.1
[M]+	394.25025	195.9
[M]-	394.25135	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.25808

195.2

[M+Na]+

417.24002

199.1

[M-H]-

393.24352

197.1

[M+NH4]+

412.28462

209.0

[M+K]+

433.21396

192.8

[M+H-H2O]+

377.24806

189.9

[M+HCOO]-

439.24900

209.7

[M+CH3COO]-

453.26465

224.4

[M+Na-2H]-

415.22547

188.1

[M]+

394.25025

195.9

[M]-

394.25135

195.9

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

Heteranthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe