PubChemLite - Chembl104014 (C22H23N6O7P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)OC)C(=O)O)N=C1CC3=NC4=C(N3)C=C(C=C4)C(=O)N

InChI

InChI=1S/C22H23N6O7P/c1-28-17-8-12(21(30)27-16(22(31)32)10-36(33,34)35-2)4-6-14(17)26-19(28)9-18-24-13-5-3-11(20(23)29)7-15(13)25-18/h3-8,16H,9-10H2,1-2H3,(H2,23,29)(H,24,25)(H,27,30)(H,31,32)(H,33,34)

InChIKey

XQOHQQNCVBYDIT-UHFFFAOYSA-N

Compound name

2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-[hydroxy(methoxy)phosphoryl]propanoic 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]+	515.14388	213.5
[M+Na]+	537.12582	217.4
[M-H]-	513.12932	214.2
[M+NH4]+	532.17042	216.7
[M+K]+	553.09976	216.0
[M+H-H2O]+	497.13386	203.1
[M+HCOO]-	559.13480	231.1
[M+CH3COO]-	573.15045	243.6
[M+Na-2H]-	535.11127	211.1
[M]+	514.13605	217.3
[M]-	514.13715	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.14388

213.5

[M+Na]+

537.12582

217.4

[M-H]-

513.12932

214.2

[M+NH4]+

532.17042

216.7

[M+K]+

553.09976

216.0

[M+H-H2O]+

497.13386

203.1

[M+HCOO]-

559.13480

231.1

[M+CH3COO]-

573.15045

243.6

[M+Na-2H]-

535.11127

211.1

[M]+

514.13605

217.3

[M]-

514.13715

217.3

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

Chembl104014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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