PubChemLite - Bartericin c (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C=C4C(=C3)CC(O4)C(C)(C)O)O)C

InChI

InChI=1S/C25H28O5/c1-24(2)10-9-16-11-15(6-8-21(16)30-24)5-7-19(26)18-12-17-13-23(25(3,4)28)29-22(17)14-20(18)27/h5-8,11-12,14,23,27-28H,9-10,13H2,1-4H3/b7-5+

InChIKey

YSOHJTIJBIMQNH-FNORWQNLSA-N

Compound name

(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]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	199.7
[M+Na]+	431.18288	206.1
[M-H]-	407.18638	206.5
[M+NH4]+	426.22748	212.3
[M+K]+	447.15682	203.2
[M+H-H2O]+	391.19092	193.7
[M+HCOO]-	453.19186	209.8
[M+CH3COO]-	467.20751	222.5
[M+Na-2H]-	429.16833	201.1
[M]+	408.19311	201.2
[M]-	408.19421	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20094

199.7

[M+Na]+

431.18288

206.1

[M-H]-

407.18638

206.5

[M+NH4]+

426.22748

212.3

[M+K]+

447.15682

203.2

[M+H-H2O]+

391.19092

193.7

[M+HCOO]-

453.19186

209.8

[M+CH3COO]-

467.20751

222.5

[M+Na-2H]-

429.16833

201.1

[M]+

408.19311

201.2

[M]-

408.19421

201.2

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

Bartericin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe