PubChemLite - Bartericin b (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C3C(=C2)CC(O3)C(C)(C)O)O)O)C

InChI

InChI=1S/C25H28O5/c1-15(2)5-8-17-11-16(6-9-20(17)26)7-10-21(27)19-12-18-13-24(25(3,4)29)30-23(18)14-22(19)28/h5-7,9-12,14,24,26,28-29H,8,13H2,1-4H3/b10-7+

InChIKey

JZBLMRCGMUTLPS-JXMROGBWSA-N

Compound name

(E)-1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-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]+	409.20094	201.0
[M+Na]+	431.18288	206.4
[M-H]-	407.18638	205.2
[M+NH4]+	426.22748	211.4
[M+K]+	447.15682	201.7
[M+H-H2O]+	391.19092	195.0
[M+HCOO]-	453.19186	213.1
[M+CH3COO]-	467.20751	221.1
[M+Na-2H]-	429.16833	198.1
[M]+	408.19311	202.4
[M]-	408.19421	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20094

201.0

[M+Na]+

431.18288

206.4

[M-H]-

407.18638

205.2

[M+NH4]+

426.22748

211.4

[M+K]+

447.15682

201.7

[M+H-H2O]+

391.19092

195.0

[M+HCOO]-

453.19186

213.1

[M+CH3COO]-

467.20751

221.1

[M+Na-2H]-

429.16833

198.1

[M]+

408.19311

202.4

[M]-

408.19421

202.4

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

Bartericin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe