Compound np-006109 (C23H32O7)

Structural Information

Molecular Formula

SMILES

CC(C(/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]3(C1C(CCC3)(C)C)C)O)O)O

InChI

InChI=1S/C23H32O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19,24-25,28H,7,10-11,13H2,1-4H3/b8-5+,9-6+/t14?,16?,17-,19?,22+,23+/m1/s1

InChIKey

AVBLSPPEZPLINV-LPUDELNJSA-N

Compound name

[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate

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]+	421.222076	198.6
[M+Na]+	443.204018	202.8
[M-H]-	419.207524	198.8
[M+NH4]+	438.248623	215.0
[M+K]+	459.177958	200.1
[M+H-H2O]+	403.212060	195.9
[M+HCOO]-	465.213001	204.6
[M+CH3COO]-	479.228651	220.1
[M+Na-2H]-	441.189466	197.4
[M]+	420.21425142	198.2
[M]-	420.21534858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.222076

198.6

[M+Na]+

443.204018

202.8

[M-H]-

419.207524

198.8

[M+NH4]+

438.248623

215.0

[M+K]+

459.177958

200.1

[M+H-H2O]+

403.212060

195.9

[M+HCOO]-

465.213001

204.6

[M+CH3COO]-

479.228651

220.1

[M+Na-2H]-

441.189466

197.4

[M]+

420.21425142

198.2

[M]-

420.21534858

198.2

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

Compound np-006109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe