PubChemLite - 6-hydroxysumatrol (C23H22O8)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(O1)C=C(C3=C2OC4C(C3=O)C5=CC(=C(C=C5OC4O)OC)OC)O

InChI

InChI=1S/C23H22O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,18,22-24,26H,1,6H2,2-4H3

InChIKey

RMAYNNFCPNGTQW-UHFFFAOYSA-N

Compound name

10,21-dihydroxy-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]+	427.13875	197.6
[M+Na]+	449.12069	205.9
[M-H]-	425.12419	204.4
[M+NH4]+	444.16529	208.3
[M+K]+	465.09463	205.7
[M+H-H2O]+	409.12873	191.4
[M+HCOO]-	471.12967	205.3
[M+CH3COO]-	485.14532	206.7
[M+Na-2H]-	447.10614	198.2
[M]+	426.13092	203.6
[M]-	426.13202	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.13875

197.6

[M+Na]+

449.12069

205.9

[M-H]-

425.12419

204.4

[M+NH4]+

444.16529

208.3

[M+K]+

465.09463

205.7

[M+H-H2O]+

409.12873

191.4

[M+HCOO]-

471.12967

205.3

[M+CH3COO]-

485.14532

206.7

[M+Na-2H]-

447.10614

198.2

[M]+

426.13092

203.6

[M]-

426.13202

203.6

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

6-hydroxysumatrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe