PubChemLite - T-518 (C19H16F7N5O3)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]([C@@H](C1)NC(=O)C(C(F)(F)F)(F)F)N2CC3=C(C2=O)C=C(C=N3)C4=NN=C(O4)C(F)F

InChI

InChI=1S/C19H16F7N5O3/c20-13(21)15-30-29-14(34-15)8-5-9-11(27-6-8)7-31(16(9)32)12-4-2-1-3-10(12)28-17(33)18(22,23)19(24,25)26/h5-6,10,12-13H,1-4,7H2,(H,28,33)/t10-,12-/m1/s1

InChIKey

OTPOPNFYEGYICX-ZYHUDNBSSA-N

Compound name

N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide

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]+	496.12142	197.6
[M+Na]+	518.10336	198.8
[M+NH4]+	513.14796	196.3
[M+K]+	534.07730	199.5
[M-H]-	494.10686	191.1
[M+Na-2H]-	516.08881	195.2
[M]+	495.11359	195.2
[M]-	495.11469	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.12142

197.6

[M+Na]+

518.10336

198.8

[M+NH4]+

513.14796

196.3

[M+K]+

534.07730

199.5

[M-H]-

494.10686

191.1

[M+Na-2H]-

516.08881

195.2

[M]+

495.11359

195.2

[M]-

495.11469

195.2

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

T-518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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