Chembl485057 (C24H30O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CSC[C@@H]3CC4=CC(=C(C(=C24)OC)OC)OC

InChI

InChI=1S/C24H30O6S/c1-25-17-9-14(10-18(26-2)22(17)28-4)20-16-12-31-11-15(16)7-13-8-19(27-3)23(29-5)24(30-6)21(13)20/h8-10,15-16,20H,7,11-12H2,1-6H3/t15-,16-,20+/m0/s1

InChIKey

QVFHMKZXBFZCMI-TWOQFEAHSA-N

Compound name

(3aR,4S,9aR)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzothiole

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]+	447.183576	205.8
[M+Na]+	469.165518	213.1
[M-H]-	445.169024	214.1
[M+NH4]+	464.210123	220.0
[M+K]+	485.139458	210.5
[M+H-H2O]+	429.173560	198.5
[M+HCOO]-	491.174501	218.5
[M+CH3COO]-	505.190151	233.6
[M+Na-2H]-	467.150966	202.8
[M]+	446.17575142	216.6
[M]-	446.17684858	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.183576

205.8

[M+Na]+

469.165518

213.1

[M-H]-

445.169024

214.1

[M+NH4]+

464.210123

220.0

[M+K]+

485.139458

210.5

[M+H-H2O]+

429.173560

198.5

[M+HCOO]-

491.174501

218.5

[M+CH3COO]-

505.190151

233.6

[M+Na-2H]-

467.150966

202.8

[M]+

446.17575142

216.6

[M]-

446.17684858

216.6

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

Chembl485057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe