PubChemLite - Brn 5668469 (C27H27NO6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)OC4=CC=CC=C4)OC)OC

InChI

InChI=1S/C27H27NO6S/c1-31-22-14-16-10-12-20(28-27(30)34-17-8-6-5-7-9-17)19-15-21(29)23(35-4)13-11-18(19)24(16)26(33-3)25(22)32-2/h5-9,11,13-15,20H,10,12H2,1-4H3,(H,28,30)/t20-/m0/s1

InChIKey

DDTYQLGFZVIGEK-FQEVSTJZSA-N

Compound name

phenyl 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]+	494.16318	222.2
[M+Na]+	516.14512	228.0
[M-H]-	492.14862	232.2
[M+NH4]+	511.18972	230.5
[M+K]+	532.11906	232.0
[M+H-H2O]+	476.15316	218.1
[M+HCOO]-	538.15410	234.5
[M+CH3COO]-	552.16975	242.0
[M+Na-2H]-	514.13057	220.7
[M]+	493.15535	225.4
[M]-	493.15645	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.16318

222.2

[M+Na]+

516.14512

228.0

[M-H]-

492.14862

232.2

[M+NH4]+

511.18972

230.5

[M+K]+

532.11906

232.0

[M+H-H2O]+

476.15316

218.1

[M+HCOO]-

538.15410

234.5

[M+CH3COO]-

552.16975

242.0

[M+Na-2H]-

514.13057

220.7

[M]+

493.15535

225.4

[M]-

493.15645

225.4

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

Brn 5668469

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe