PubChemLite - Brn 3184512 (C27H27NO5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)C4=CC=CC=C4)OC)OC

InChI

InChI=1S/C27H27NO5S/c1-31-22-14-17-10-12-20(28-27(30)16-8-6-5-7-9-16)19-15-21(29)23(34-4)13-11-18(19)24(17)26(33-3)25(22)32-2/h5-9,11,13-15,20H,10,12H2,1-4H3,(H,28,30)/t20-/m0/s1

InChIKey

AHNUEGAJJOXHHL-FQEVSTJZSA-N

Compound name

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

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]+	478.16826	219.5
[M+Na]+	500.15020	225.6
[M-H]-	476.15370	229.5
[M+NH4]+	495.19480	228.5
[M+K]+	516.12414	228.7
[M+H-H2O]+	460.15824	215.6
[M+HCOO]-	522.15918	231.7
[M+CH3COO]-	536.17483	240.8
[M+Na-2H]-	498.13565	217.7
[M]+	477.16043	221.7
[M]-	477.16153	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16826

219.5

[M+Na]+

500.15020

225.6

[M-H]-

476.15370

229.5

[M+NH4]+

495.19480

228.5

[M+K]+

516.12414

228.7

[M+H-H2O]+

460.15824

215.6

[M+HCOO]-

522.15918

231.7

[M+CH3COO]-

536.17483

240.8

[M+Na-2H]-

498.13565

217.7

[M]+

477.16043

221.7

[M]-

477.16153

221.7

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

Brn 3184512

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe