Wck-1152 (C21H26FN3O4)

Structural Information

Molecular Formula

SMILES

CC1(CN(CC[C@@H]1N)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)C

InChI

InChI=1S/C21H26FN3O4/c1-21(2)10-24(7-6-15(21)23)17-14(22)8-12-16(19(17)29-3)25(11-4-5-11)9-13(18(12)26)20(27)28/h8-9,11,15H,4-7,10,23H2,1-3H3,(H,27,28)/t15-/m0/s1

InChIKey

PMBHAWNZPPNADR-HNNXBMFYSA-N

Compound name

7-[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-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]+	404.19801	198.5
[M+Na]+	426.17995	208.5
[M-H]-	402.18345	204.1
[M+NH4]+	421.22455	204.5
[M+K]+	442.15389	202.3
[M+H-H2O]+	386.18799	189.5
[M+HCOO]-	448.18893	211.0
[M+CH3COO]-	462.20458	229.3
[M+Na-2H]-	424.16540	196.3
[M]+	403.19018	199.7
[M]-	403.19128	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.19801

198.5

[M+Na]+

426.17995

208.5

[M-H]-

402.18345

204.1

[M+NH4]+

421.22455

204.5

[M+K]+

442.15389

202.3

[M+H-H2O]+

386.18799

189.5

[M+HCOO]-

448.18893

211.0

[M+CH3COO]-

462.20458

229.3

[M+Na-2H]-

424.16540

196.3

[M]+

403.19018

199.7

[M]-

403.19128

199.7

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

Wck-1152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe