PubChemLite - Schembl13712303 (C27H29FN4O4S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2=CC3=C(C=C2)NC(=NS3(=O)=O)C4=C([C@@H]5CCC[C@@H]5N(C4=O)CC6=CC=C(C=C6)F)O

InChI

InChI=1S/C27H29FN4O4S/c28-18-9-7-17(8-10-18)16-32-22-6-4-5-20(22)25(33)24(27(32)34)26-29-21-12-11-19(31-13-2-1-3-14-31)15-23(21)37(35,36)30-26/h7-12,15,20,22,33H,1-6,13-14,16H2,(H,29,30)/t20-,22+/m1/s1

InChIKey

UAGIEQJUOGRYCV-IRLDBZIGSA-N

Compound name

(4aR,7aS)-3-(1,1-dioxo-7-piperidin-1-yl-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one

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]+	525.19661	224.2
[M+Na]+	547.17855	230.5
[M-H]-	523.18205	228.3
[M+NH4]+	542.22315	228.6
[M+K]+	563.15249	221.6
[M+H-H2O]+	507.18659	211.8
[M+HCOO]-	569.18753	224.0
[M+CH3COO]-	583.20318	227.9
[M+Na-2H]-	545.16400	219.3
[M]+	524.18878	218.4
[M]-	524.18988	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.19661

224.2

[M+Na]+

547.17855

230.5

[M-H]-

523.18205

228.3

[M+NH4]+

542.22315

228.6

[M+K]+

563.15249

221.6

[M+H-H2O]+

507.18659

211.8

[M+HCOO]-

569.18753

224.0

[M+CH3COO]-

583.20318

227.9

[M+Na-2H]-

545.16400

219.3

[M]+

524.18878

218.4

[M]-

524.18988

218.4

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

Schembl13712303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe