PubChemLite - Alg-000184 (C23H22FN4O8P)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C(=C1C(=O)C(=O)N(COP(=O)(O)O)C2(COC2)C#C)C)C)C(=O)NC3=CC(=C(C=C3)F)C#N

InChI

InChI=1S/C23H22FN4O8P/c1-5-23(10-35-11-23)28(12-36-37(32,33)34)22(31)20(29)18-13(2)19(27(4)14(18)3)21(30)26-16-6-7-17(24)15(8-16)9-25/h1,6-8H,10-12H2,2-4H3,(H,26,30)(H2,32,33,34)

InChIKey

ATLWUNMDEZYXQJ-UHFFFAOYSA-N

Compound name

[[2-[5-[(3-cyano-4-fluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]-(3-ethynyloxetan-3-yl)amino]methyl 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]+	533.12318	206.4
[M+Na]+	555.10512	210.0
[M-H]-	531.10862	207.7
[M+NH4]+	550.14972	204.6
[M+K]+	571.07906	213.1
[M+H-H2O]+	515.11316	184.6
[M+HCOO]-	577.11410	213.4
[M+CH3COO]-	591.12975	256.3
[M+Na-2H]-	553.09057	199.7
[M]+	532.11535	205.1
[M]-	532.11645	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.12318

206.4

[M+Na]+

555.10512

210.0

[M-H]-

531.10862

207.7

[M+NH4]+

550.14972

204.6

[M+K]+

571.07906

213.1

[M+H-H2O]+

515.11316

184.6

[M+HCOO]-

577.11410

213.4

[M+CH3COO]-

591.12975

256.3

[M+Na-2H]-

553.09057

199.7

[M]+

532.11535

205.1

[M]-

532.11645

205.1

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

Alg-000184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe