PubChemLite - Sumatrol (C23H22O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1

InChIKey

ZPEHYKMRUBEPSQ-XMCHAPAWSA-N

Compound name

(1S,6R,13S)-10-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	194.5
[M+Na]+	433.12579	202.8
[M-H]-	409.12929	202.2
[M+NH4]+	428.17039	206.3
[M+K]+	449.09973	202.3
[M+H-H2O]+	393.13383	187.9
[M+HCOO]-	455.13477	203.6
[M+CH3COO]-	469.15042	204.1
[M+Na-2H]-	431.11124	195.6
[M]+	410.13602	200.2
[M]-	410.13712	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14385

194.5

[M+Na]+

433.12579

202.8

[M-H]-

409.12929

202.2

[M+NH4]+

428.17039

206.3

[M+K]+

449.09973

202.3

[M+H-H2O]+

393.13383

187.9

[M+HCOO]-

455.13477

203.6

[M+CH3COO]-

469.15042

204.1

[M+Na-2H]-

431.11124

195.6

[M]+

410.13602

200.2

[M]-

410.13712

200.2

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

Sumatrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe