PubChemLite - 115550-39-5 (C19H23FN4O4)

Structural Information

Molecular Formula

SMILES

CCNCC1CCN(C1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F

InChI

InChI=1S/C19H23FN4O4/c1-3-21-7-11-4-5-23(8-11)16-14(20)6-12-15-18(16)28-10-22(2)24(15)9-13(17(12)25)19(26)27/h6,9,11,21H,3-5,7-8,10H2,1-2H3,(H,26,27)

InChIKey

GDQZPZAMAPZION-UHFFFAOYSA-N

Compound name

6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-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]+	391.17760	194.2
[M+Na]+	413.15954	201.7
[M-H]-	389.16304	196.1
[M+NH4]+	408.20414	203.5
[M+K]+	429.13348	197.4
[M+H-H2O]+	373.16758	183.9
[M+HCOO]-	435.16852	204.6
[M+CH3COO]-	449.18417	225.3
[M+Na-2H]-	411.14499	193.1
[M]+	390.16977	194.5
[M]-	390.17087	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17760

194.2

[M+Na]+

413.15954

201.7

[M-H]-

389.16304

196.1

[M+NH4]+

408.20414

203.5

[M+K]+

429.13348

197.4

[M+H-H2O]+

373.16758

183.9

[M+HCOO]-

435.16852

204.6

[M+CH3COO]-

449.18417

225.3

[M+Na-2H]-

411.14499

193.1

[M]+

390.16977

194.5

[M]-

390.17087

194.5

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

115550-39-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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