PubChemLite - 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]+	447.02986	190.6
[M+Na]+	469.01180	198.4
[M-H]-	445.01530	193.6
[M+NH4]+	464.05640	199.6
[M+K]+	484.98574	185.8
[M+H-H2O]+	429.01984	187.7
[M+HCOO]-	491.02078	203.2
[M+CH3COO]-	505.03643	224.1
[M+Na-2H]-	466.99725	189.8
[M]+	446.02203	206.1
[M]-	446.02313	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.02986

190.6

[M+Na]+

469.01180

198.4

[M-H]-

445.01530

193.6

[M+NH4]+

464.05640

199.6

[M+K]+

484.98574

185.8

[M+H-H2O]+

429.01984

187.7

[M+HCOO]-

491.02078

203.2

[M+CH3COO]-

505.03643

224.1

[M+Na-2H]-

466.99725

189.8

[M]+

446.02203

206.1

[M]-

446.02313

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

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