PubChemLite - Bdbm1491 (C27H27N3O5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=NC=C(C=C5)C#N)O

InChI

InChI=1S/C27H27N3O5S/c28-15-17-10-13-23(29-16-17)36(33,34)30-20-7-5-6-19(14-20)24(18-11-12-18)25-26(31)21-8-3-1-2-4-9-22(21)35-27(25)32/h5-7,10,13-14,16,18,24,30-31H,1-4,8-9,11-12H2

InChIKey

GYUYKXBDOWPWCZ-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyridine-2-sulfonamide

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]+	506.17442	174.7
[M+Na]+	528.15636	181.6
[M-H]-	504.15986	179.1
[M+NH4]+	523.20096	175.4
[M+K]+	544.13030	178.2
[M+H-H2O]+	488.16440	168.5
[M+HCOO]-	550.16534	178.7
[M+CH3COO]-	564.18099	177.2
[M+Na-2H]-	526.14181	174.3
[M]+	505.16659	174.2
[M]-	505.16769	174.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.17442

174.7

[M+Na]+

528.15636

181.6

[M-H]-

504.15986

179.1

[M+NH4]+

523.20096

175.4

[M+K]+

544.13030

178.2

[M+H-H2O]+

488.16440

168.5

[M+HCOO]-

550.16534

178.7

[M+CH3COO]-

564.18099

177.2

[M+Na-2H]-

526.14181

174.3

[M]+

505.16659

174.2

[M]-

505.16769

174.2

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

Bdbm1491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe