PubChemLite - Bi-11634 (C22H23ClN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)N[C@@H](COC)C2=NC3=C(N2)C=C(C=C3)Cl)N4CCOCC4=O

InChI

InChI=1S/C22H23ClN4O4/c1-13-9-14(3-6-19(13)27-7-8-31-12-20(27)28)22(29)26-18(11-30-2)21-24-16-5-4-15(23)10-17(16)25-21/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,24,25)(H,26,29)/t18-/m0/s1

InChIKey

XSHZWZJZXDICAQ-SFHVURJKSA-N

Compound name

N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide

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]+	443.14806	204.3
[M+Na]+	465.13000	211.1
[M-H]-	441.13350	210.4
[M+NH4]+	460.17460	210.3
[M+K]+	481.10394	205.7
[M+H-H2O]+	425.13804	193.7
[M+HCOO]-	487.13898	213.8
[M+CH3COO]-	501.15463	211.8
[M+Na-2H]-	463.11545	203.3
[M]+	442.14023	207.1
[M]-	442.14133	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.14806

204.3

[M+Na]+

465.13000

211.1

[M-H]-

441.13350

210.4

[M+NH4]+

460.17460

210.3

[M+K]+

481.10394

205.7

[M+H-H2O]+

425.13804

193.7

[M+HCOO]-

487.13898

213.8

[M+CH3COO]-

501.15463

211.8

[M+Na-2H]-

463.11545

203.3

[M]+

442.14023

207.1

[M]-

442.14133

207.1

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

Bi-11634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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