1o2u (C18H15BrN4O5)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1C(=N)N)NC(=N2)C3=C(C(=CC(=C3)[C@@H](CC(=O)O)C(=O)O)Br)O

InChI

InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,26H,6H2,(H3,20,21)(H,22,23)(H,24,25)(H,27,28)/t9-/m1/s1

InChIKey

SJMNJNRKVVVGRB-SECBINFHSA-N

Compound name

(2R)-2-[3-bromo-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-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]+	447.029856	190.6
[M+Na]+	469.011798	198.4
[M-H]-	445.015304	193.6
[M+NH4]+	464.056403	199.6
[M+K]+	484.985738	185.8
[M+H-H2O]+	429.019840	187.7
[M+HCOO]-	491.020781	203.2
[M+CH3COO]-	505.036431	224.1
[M+Na-2H]-	466.997246	189.8
[M]+	446.02203142	206.1
[M]-	446.02312858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.029856

190.6

[M+Na]+

469.011798

198.4

[M-H]-

445.015304

193.6

[M+NH4]+

464.056403

199.6

[M+K]+

484.985738

185.8

[M+H-H2O]+

429.019840

187.7

[M+HCOO]-

491.020781

203.2

[M+CH3COO]-

505.036431

224.1

[M+Na-2H]-

466.997246

189.8

[M]+

446.02203142

206.1

[M]-

446.02312858

206.1

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

1o2u

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe