PubChemLite - Tephrosin (C23H22O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C

InChI

InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1

InChIKey

AQBZCCQCDWNNJQ-AUSIDOKSSA-N

Compound name

(1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-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	195.6
[M+Na]+	433.12579	210.5
[M+NH4]+	428.17039	206.1
[M+K]+	449.09973	200.5
[M-H]-	409.12929	202.6
[M+Na-2H]-	431.11124	198.7
[M]+	410.13602	200.3
[M]-	410.13712	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14385

195.6

[M+Na]+

433.12579

210.5

[M+NH4]+

428.17039

206.1

[M+K]+

449.09973

200.5

[M-H]-

409.12929

202.6

[M+Na-2H]-

431.11124

198.7

[M]+

410.13602

200.3

[M]-

410.13712

200.3

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

Tephrosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe