Schembl29941487 (C24H19FN4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=C(C(=CC(=C2)[C@@H](CC(=O)O)C(=O)O)C3=NC4=C(N3)C=C(C=C4)C(=N)N)O)F

InChI

InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/t14-/m1/s1

InChIKey

XCOFROALSAFROV-CQSZACIVSA-N

Compound name

(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic 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]+	463.141216	205.1
[M+Na]+	485.123158	210.6
[M-H]-	461.126664	207.9
[M+NH4]+	480.167763	209.3
[M+K]+	501.097098	204.6
[M+H-H2O]+	445.131200	195.2
[M+HCOO]-	507.132141	218.2
[M+CH3COO]-	521.147791	234.8
[M+Na-2H]-	483.108606	202.0
[M]+	462.13339142	201.8
[M]-	462.13448858	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.141216

205.1

[M+Na]+

485.123158

210.6

[M-H]-

461.126664

207.9

[M+NH4]+

480.167763

209.3

[M+K]+

501.097098

204.6

[M+H-H2O]+

445.131200

195.2

[M+HCOO]-

507.132141

218.2

[M+CH3COO]-

521.147791

234.8

[M+Na-2H]-

483.108606

202.0

[M]+

462.13339142

201.8

[M]-

462.13448858

201.8

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

Schembl29941487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe