1o2z (C25H22N4O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C2=C(C(=CC(=C2)[C@@H](CC(=O)O)C(=O)O)C3=NC4=C(N3)C=C(C=C4)C(=N)N)O

InChI

InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/t15-/m1/s1

InChIKey

HVNXYZZCSQONQC-OAHLLOKOSA-N

Compound name

(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]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]+	475.161206	208.8
[M+Na]+	497.143148	213.3
[M-H]-	473.146654	212.8
[M+NH4]+	492.187753	212.3
[M+K]+	513.117088	208.7
[M+H-H2O]+	457.151190	199.4
[M+HCOO]-	519.152131	222.7
[M+CH3COO]-	533.167781	237.5
[M+Na-2H]-	495.128596	206.1
[M]+	474.15338142	208.1
[M]-	474.15447858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.161206

208.8

[M+Na]+

497.143148

213.3

[M-H]-

473.146654

212.8

[M+NH4]+

492.187753

212.3

[M+K]+

513.117088

208.7

[M+H-H2O]+

457.151190

199.4

[M+HCOO]-

519.152131

222.7

[M+CH3COO]-

533.167781

237.5

[M+Na-2H]-

495.128596

206.1

[M]+

474.15338142

208.1

[M]-

474.15447858

208.1

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

1o2z

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe