PubChemLite - ({1-[8-((s)-3-amino-pyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizin-3-yl]-methanoyl}-amino)-acetic acid (C20H23FN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)NCC(=O)O)C3CC3)F)N4CC[C@@H](C4)N

InChI

InChI=1S/C20H23FN4O4/c1-10-17-13(11-2-3-11)6-14(19(28)23-7-16(26)27)20(29)25(17)9-15(21)18(10)24-5-4-12(22)8-24/h6,9,11-12H,2-5,7-8,22H2,1H3,(H,23,28)(H,26,27)/t12-/m0/s1

InChIKey

ZNLUUQITKWTKDQ-LBPRGKRZSA-N

Compound name

2-[[8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carbonyl]amino]acetic 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]+	403.17760	191.3
[M+Na]+	425.15954	200.0
[M-H]-	401.16304	197.3
[M+NH4]+	420.20414	196.6
[M+K]+	441.13348	192.4
[M+H-H2O]+	385.16758	183.0
[M+HCOO]-	447.16852	207.0
[M+CH3COO]-	461.18417	229.8
[M+Na-2H]-	423.14499	187.7
[M]+	402.16977	191.7
[M]-	402.17087	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17760

191.3

[M+Na]+

425.15954

200.0

[M-H]-

401.16304

197.3

[M+NH4]+

420.20414

196.6

[M+K]+

441.13348

192.4

[M+H-H2O]+

385.16758

183.0

[M+HCOO]-

447.16852

207.0

[M+CH3COO]-

461.18417

229.8

[M+Na-2H]-

423.14499

187.7

[M]+

402.16977

191.7

[M]-

402.17087

191.7

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

({1-[8-((s)-3-amino-pyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizin-3-yl]-methanoyl}-amino)-acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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