PubChemLite - Rotenonone (C23H18O7)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@H]1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC

InChI

InChI=1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1

InChIKey

CWZIPBGXMLRVIC-OAHLLOKOSA-N

Compound name

(6R)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione

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]+	407.11254	192.7
[M+Na]+	429.09448	205.6
[M-H]-	405.09798	203.6
[M+NH4]+	424.13908	205.8
[M+K]+	445.06842	205.1
[M+H-H2O]+	389.10252	185.3
[M+HCOO]-	451.10346	209.2
[M+CH3COO]-	465.11911	205.0
[M+Na-2H]-	427.07993	197.3
[M]+	406.10471	204.9
[M]-	406.10581	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.11254

192.7

[M+Na]+

429.09448

205.6

[M-H]-

405.09798

203.6

[M+NH4]+

424.13908

205.8

[M+K]+

445.06842

205.1

[M+H-H2O]+

389.10252

185.3

[M+HCOO]-

451.10346

209.2

[M+CH3COO]-

465.11911

205.0

[M+Na-2H]-

427.07993

197.3

[M]+

406.10471

204.9

[M]-

406.10581

204.9

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

Rotenonone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe