PubChemLite - 4h-thieno[3,2-b]pyrrole-2-carboxylic acid, 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-3a,6a-dihydro-5-phenyl- (C23H28N2O3S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CN1C2C=C(SC2C(=C1C3=CC=CC=C3)C4CCCCC4)C(=O)O

InChI

InChI=1S/C23H28N2O3S/c1-24(2)19(26)14-25-17-13-18(23(27)28)29-22(17)20(15-9-5-3-6-10-15)21(25)16-11-7-4-8-12-16/h4,7-8,11-13,15,17,22H,3,5-6,9-10,14H2,1-2H3,(H,27,28)

InChIKey

FCAJQRTWIRQUBZ-UHFFFAOYSA-N

Compound name

6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenyl-3a,6a-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid

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]+	413.18935	200.5
[M+Na]+	435.17129	203.9
[M-H]-	411.17479	209.3
[M+NH4]+	430.21589	214.1
[M+K]+	451.14523	200.1
[M+H-H2O]+	395.17933	193.5
[M+HCOO]-	457.18027	211.7
[M+CH3COO]-	471.19592	226.0
[M+Na-2H]-	433.15674	193.2
[M]+	412.18152	200.3
[M]-	412.18262	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18935

200.5

[M+Na]+

435.17129

203.9

[M-H]-

411.17479

209.3

[M+NH4]+

430.21589

214.1

[M+K]+

451.14523

200.1

[M+H-H2O]+

395.17933

193.5

[M+HCOO]-

457.18027

211.7

[M+CH3COO]-

471.19592

226.0

[M+Na-2H]-

433.15674

193.2

[M]+

412.18152

200.3

[M]-

412.18262

200.3

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

4h-thieno[3,2-b]pyrrole-2-carboxylic acid, 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-3a,6a-dihydro-5-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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