PubChemLite - Fosigotifator (C25H27Cl2F2N2O9P)

Structural Information

Molecular Formula

SMILES

C1CC2(CCC1(C[C@@H]2OCOP(=O)(O)O)NC(=O)COC3=CC(=C(C=C3)Cl)F)NC(=O)COC4=CC(=C(C=C4)Cl)F

InChI

InChI=1S/C25H27Cl2F2N2O9P/c26-17-3-1-15(9-19(17)28)37-12-22(32)30-24-5-7-25(8-6-24,21(11-24)39-14-40-41(34,35)36)31-23(33)13-38-16-2-4-18(27)20(29)10-16/h1-4,9-10,21H,5-8,11-14H2,(H,30,32)(H,31,33)(H2,34,35,36)/t21-,24?,25?/m0/s1

InChIKey

IURMHIZNAHLQRX-ANYOXOOPSA-N

Compound name

[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethyl dihydrogen phosphate

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]+	639.08724	213.2
[M+Na]+	661.06918	217.7
[M+NH4]+	656.11378	218.1
[M+K]+	677.04312	211.5
[M-H]-	637.07268	208.3
[M+Na-2H]-	659.05463	212.4
[M]+	638.07941	212.4
[M]-	638.08051	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.08724

213.2

[M+Na]+

661.06918

217.7

[M+NH4]+

656.11378

218.1

[M+K]+

677.04312

211.5

[M-H]-

637.07268

208.3

[M+Na-2H]-

659.05463

212.4

[M]+

638.07941

212.4

[M]-

638.08051

212.4

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

Fosigotifator

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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