PubChemLite - 713079-03-9 (C28H20FN3O4)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@H]1N)C2=C(C=C3C4=C2OC5=C(N4C=C(C3=O)C(=O)O)C=C6C=CC7=CC=CC=C7C6=C5)F

InChI

InChI=1S/C28H20FN3O4/c29-21-10-19-24-27(25(21)31-8-7-16(30)12-31)36-23-11-18-15(6-5-14-3-1-2-4-17(14)18)9-22(23)32(24)13-20(26(19)33)28(34)35/h1-6,9-11,13,16H,7-8,12,30H2,(H,34,35)/t16-/m0/s1

InChIKey

QYQUMHWYIJBNPE-INIZCTEOSA-N

Compound name

18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-2(15),3,5,7,9,11,13,17(25),18,20,23-undecaene-23-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]+	482.15108	213.0
[M+Na]+	504.13302	222.5
[M-H]-	480.13652	219.1
[M+NH4]+	499.17762	221.7
[M+K]+	520.10696	215.8
[M+H-H2O]+	464.14106	200.5
[M+HCOO]-	526.14200	221.7
[M+CH3COO]-	540.15765	219.9
[M+Na-2H]-	502.11847	214.5
[M]+	481.14325	214.1
[M]-	481.14435	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.15108

213.0

[M+Na]+

504.13302

222.5

[M-H]-

480.13652

219.1

[M+NH4]+

499.17762

221.7

[M+K]+

520.10696

215.8

[M+H-H2O]+

464.14106

200.5

[M+HCOO]-

526.14200

221.7

[M+CH3COO]-

540.15765

219.9

[M+Na-2H]-

502.11847

214.5

[M]+

481.14325

214.1

[M]-

481.14435

214.1

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

713079-03-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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