PubChemLite - Rotenolone (C23H22O7)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC

InChI

InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1

InChIKey

JFVKWCYZKMUTLH-AYPBNUJASA-N

Compound name

(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-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]+	411.14385	193.4
[M+Na]+	433.12579	202.1
[M-H]-	409.12929	201.1
[M+NH4]+	428.17039	207.1
[M+K]+	449.09973	201.6
[M+H-H2O]+	393.13383	186.7
[M+HCOO]-	455.13477	202.6
[M+CH3COO]-	469.15042	203.2
[M+Na-2H]-	431.11124	196.5
[M]+	410.13602	199.1
[M]-	410.13712	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14385

193.4

[M+Na]+

433.12579

202.1

[M-H]-

409.12929

201.1

[M+NH4]+

428.17039

207.1

[M+K]+

449.09973

201.6

[M+H-H2O]+

393.13383

186.7

[M+HCOO]-

455.13477

202.6

[M+CH3COO]-

469.15042

203.2

[M+Na-2H]-

431.11124

196.5

[M]+

410.13602

199.1

[M]-

410.13712

199.1

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

Rotenolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe