Ns00117710 (C24H22ClFN3O6)

Structural Information

Molecular Formula

SMILES

CC1=[N+](C=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F)C5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C24H21ClFN3O6/c1-11-28(23-21(32)19(30)20(31)22(35-23)24(33)34)10-13-9-27-18(14-4-2-3-5-16(14)26)15-8-12(25)6-7-17(15)29(11)13/h2-8,10,19-23,30-32H,9H2,1H3/p+1/t19-,20-,21+,22-,23?/m0/s1

InChIKey

ULVPQZCKSQYJQR-DRSFHUHJSA-O

Compound name

(2S,3S,4S,5R)-6-[8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-2-ium-2-yl]-3,4,5-trihydroxyoxane-2-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]+	503.125376	220.1
[M+Na]+	525.107318	228.7
[M-H]-	501.110824	225.0
[M+NH4]+	520.151923	223.6
[M+K]+	541.081258	222.9
[M+H-H2O]+	485.115360	212.2
[M+HCOO]-	547.116301	221.9
[M+CH3COO]-	561.131951	227.8
[M+Na-2H]-	523.092766	218.2
[M]+	502.11755142	217.7
[M]-	502.11864858	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.125376

220.1

[M+Na]+

525.107318

228.7

[M-H]-

501.110824

225.0

[M+NH4]+

520.151923

223.6

[M+K]+

541.081258

222.9

[M+H-H2O]+

485.115360

212.2

[M+HCOO]-

547.116301

221.9

[M+CH3COO]-

561.131951

227.8

[M+Na-2H]-

523.092766

218.2

[M]+

502.11755142

217.7

[M]-

502.11864858

217.7

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

Ns00117710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe