PubChemLite - Zv9r9thv2a (C18H17ClFN5O2)

Structural Information

Molecular Formula

SMILES

CN([C@H]1CCC2=C(C1)C3=C(N2CC(=O)O)C=CC(=N3)F)C4=NC=C(C=N4)Cl

InChI

InChI=1S/C18H17ClFN5O2/c1-24(18-21-7-10(19)8-22-18)11-2-3-13-12(6-11)17-14(4-5-15(20)23-17)25(13)9-16(26)27/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,26,27)/t11-/m0/s1

InChIKey

IKOFSSXNZQZRTE-NSHDSACASA-N

Compound name

2-[(8S)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]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]+	390.11275	186.1
[M+Na]+	412.09469	199.8
[M+NH4]+	407.13929	192.0
[M+K]+	428.06863	195.0
[M-H]-	388.09819	187.4
[M+Na-2H]-	410.08014	191.0
[M]+	389.10492	188.4
[M]-	389.10602	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.11275

186.1

[M+Na]+

412.09469

199.8

[M+NH4]+

407.13929

192.0

[M+K]+

428.06863

195.0

[M-H]-

388.09819

187.4

[M+Na-2H]-

410.08014

191.0

[M]+

389.10492

188.4

[M]-

389.10602

188.4

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

Zv9r9thv2a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe