PubChemLite - 63620-51-9 (C23H27NO6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC

InChI

InChI=1S/C23H27NO6S/c1-6-30-23(26)24-16-9-7-13-11-18(27-2)21(28-3)22(29-4)20(13)14-8-10-19(31-5)17(25)12-15(14)16/h8,10-12,16H,6-7,9H2,1-5H3,(H,24,26)/t16-/m0/s1

InChIKey

SMEGTTUCKYOLLP-INIZCTEOSA-N

Compound name

ethyl N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate

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]+	446.16318	205.9
[M+Na]+	468.14512	211.6
[M-H]-	444.14862	213.5
[M+NH4]+	463.18972	216.1
[M+K]+	484.11906	216.2
[M+H-H2O]+	428.15316	202.2
[M+HCOO]-	490.15410	218.1
[M+CH3COO]-	504.16975	235.9
[M+Na-2H]-	466.13057	204.4
[M]+	445.15535	210.1
[M]-	445.15645	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.16318

205.9

[M+Na]+

468.14512

211.6

[M-H]-

444.14862

213.5

[M+NH4]+

463.18972

216.1

[M+K]+

484.11906

216.2

[M+H-H2O]+

428.15316

202.2

[M+HCOO]-

490.15410

218.1

[M+CH3COO]-

504.16975

235.9

[M+Na-2H]-

466.13057

204.4

[M]+

445.15535

210.1

[M]-

445.15645

210.1

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

63620-51-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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