PubChemLite - 1226781-87-8 (C22H28F2N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@H]1C[C@H](CO[C@@H]1C2=C(C=CC(=C2)F)F)N3CC4=CN(N=C4C3)S(=O)(=O)C

InChI

InChI=1S/C22H28F2N4O5S/c1-22(2,3)33-21(29)25-18-8-15(12-32-20(18)16-7-14(23)5-6-17(16)24)27-9-13-10-28(34(4,30)31)26-19(13)11-27/h5-7,10,15,18,20H,8-9,11-12H2,1-4H3,(H,25,29)/t15-,18+,20-/m1/s1

InChIKey

VDMWMXLTWHVELA-MOXGXCLJSA-N

Compound name

tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-yl]carbamate

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]+	499.18212	216.8
[M+Na]+	521.16406	223.3
[M-H]-	497.16756	222.3
[M+NH4]+	516.20866	223.5
[M+K]+	537.13800	220.6
[M+H-H2O]+	481.17210	208.6
[M+HCOO]-	543.17304	222.3
[M+CH3COO]-	557.18869	238.4
[M+Na-2H]-	519.14951	213.3
[M]+	498.17429	218.6
[M]-	498.17539	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.18212

216.8

[M+Na]+

521.16406

223.3

[M-H]-

497.16756

222.3

[M+NH4]+

516.20866

223.5

[M+K]+

537.13800

220.6

[M+H-H2O]+

481.17210

208.6

[M+HCOO]-

543.17304

222.3

[M+CH3COO]-

557.18869

238.4

[M+Na-2H]-

519.14951

213.3

[M]+

498.17429

218.6

[M]-

498.17539

218.6

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

1226781-87-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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