PubChemLite - Apc-6336 (C21H21N6O7P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=C(N3)C=C(C=C4)C(=O)N

InChI

InChI=1S/C21H21N6O7P/c1-27-16-7-11(20(29)26-15(21(30)31)9-35(32,33)34)3-5-13(16)25-18(27)8-17-23-12-4-2-10(19(22)28)6-14(12)24-17/h2-7,15H,8-9H2,1H3,(H2,22,28)(H,23,24)(H,26,29)(H,30,31)(H2,32,33,34)/t15-/m0/s1

InChIKey

PEXFKSJDXSBOLP-HNNXBMFYSA-N

Compound name

(2R)-2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic 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]+	501.12822	208.7
[M+Na]+	523.11016	214.4
[M+NH4]+	518.15476	208.0
[M+K]+	539.08410	219.9
[M-H]-	499.11366	205.5
[M+Na-2H]-	521.09561	208.1
[M]+	500.12039	207.5
[M]-	500.12149	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.12822

208.7

[M+Na]+

523.11016

214.4

[M+NH4]+

518.15476

208.0

[M+K]+

539.08410

219.9

[M-H]-

499.11366

205.5

[M+Na-2H]-

521.09561

208.1

[M]+

500.12039

207.5

[M]-

500.12149

207.5

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

Apc-6336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe