PubChemLite - 55340-60-8 (C22H25NO6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)CO)OC)OC

InChI

InChI=1S/C22H25NO6S/c1-27-17-9-12-5-7-15(23-19(26)11-24)14-10-16(25)18(30-4)8-6-13(14)20(12)22(29-3)21(17)28-2/h6,8-10,15,24H,5,7,11H2,1-4H3,(H,23,26)/t15-/m0/s1

InChIKey

FERWCDLDSFOGIE-HNNXBMFYSA-N

Compound name

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

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]+	432.14754	202.1
[M+Na]+	454.12948	207.7
[M-H]-	430.13298	208.7
[M+NH4]+	449.17408	212.1
[M+K]+	470.10342	212.0
[M+H-H2O]+	414.13752	198.7
[M+HCOO]-	476.13846	213.4
[M+CH3COO]-	490.15411	232.5
[M+Na-2H]-	452.11493	200.7
[M]+	431.13971	204.7
[M]-	431.14081	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.14754

202.1

[M+Na]+

454.12948

207.7

[M-H]-

430.13298

208.7

[M+NH4]+

449.17408

212.1

[M+K]+

470.10342

212.0

[M+H-H2O]+

414.13752

198.7

[M+HCOO]-

476.13846

213.4

[M+CH3COO]-

490.15411

232.5

[M+Na-2H]-

452.11493

200.7

[M]+

431.13971

204.7

[M]-

431.14081

204.7

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

55340-60-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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