Hericenone b (C27H31NO4)

Structural Information

Molecular Formula

SMILES

CC(=CC(=O)C/C(=C/CC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)/C)C

InChI

InChI=1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10+

InChIKey

ZJTHOPGQZOXEJX-VXLYETTFSA-N

Compound name

6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-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]+	434.232576	209.6
[M+Na]+	456.214518	214.4
[M-H]-	432.218024	213.8
[M+NH4]+	451.259123	219.9
[M+K]+	472.188458	208.3
[M+H-H2O]+	416.222560	201.1
[M+HCOO]-	478.223501	224.1
[M+CH3COO]-	492.239151	231.2
[M+Na-2H]-	454.199966	203.0
[M]+	433.22475142	212.7
[M]-	433.22584858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.232576

209.6

[M+Na]+

456.214518

214.4

[M-H]-

432.218024

213.8

[M+NH4]+

451.259123

219.9

[M+K]+

472.188458

208.3

[M+H-H2O]+

416.222560

201.1

[M+HCOO]-

478.223501

224.1

[M+CH3COO]-

492.239151

231.2

[M+Na-2H]-

454.199966

203.0

[M]+

433.22475142

212.7

[M]-

433.22584858

212.7

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

Hericenone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe