PubChemLite - Mgs-0210 (C22H28Cl2FNO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCOC(=O)[C@]1([C@H]2[C@@H]1[C@@]([C@@H](C2)OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N)F

InChI

InChI=1S/C22H28Cl2FNO5/c1-2-3-4-5-6-9-30-20(29)21(25)14-11-17(22(26,18(14)21)19(27)28)31-12-13-7-8-15(23)16(24)10-13/h7-8,10,14,17-18H,2-6,9,11-12,26H2,1H3,(H,27,28)/t14-,17-,18+,21-,22+/m1/s1

InChIKey

SVZJNGHWEHDHLT-OUSKECTQSA-N

Compound name

(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluoro-6-heptoxycarbonylbicyclo[3.1.0]hexane-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]+	476.14012	195.5
[M+Na]+	498.12206	204.3
[M-H]-	474.12556	199.5
[M+NH4]+	493.16666	206.2
[M+K]+	514.09600	197.5
[M+H-H2O]+	458.13010	192.8
[M+HCOO]-	520.13104	202.5
[M+CH3COO]-	534.14669	234.1
[M+Na-2H]-	496.10751	193.3
[M]+	475.13229	205.4
[M]-	475.13339	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14012

195.5

[M+Na]+

498.12206

204.3

[M-H]-

474.12556

199.5

[M+NH4]+

493.16666

206.2

[M+K]+

514.09600

197.5

[M+H-H2O]+

458.13010

192.8

[M+HCOO]-

520.13104

202.5

[M+CH3COO]-

534.14669

234.1

[M+Na-2H]-

496.10751

193.3

[M]+

475.13229

205.4

[M]-

475.13339

205.4

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

Mgs-0210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe