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	209.4
[M+Na]+	523.11016	213.2
[M-H]-	499.11366	209.0
[M+NH4]+	518.15476	212.4
[M+K]+	539.08410	211.5
[M+H-H2O]+	483.11820	199.5
[M+HCOO]-	545.11914	225.8
[M+CH3COO]-	559.13479	239.1
[M+Na-2H]-	521.09561	207.0
[M]+	500.12039	211.1
[M]-	500.12149	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.12822

209.4

[M+Na]+

523.11016

213.2

[M-H]-

499.11366

209.0

[M+NH4]+

518.15476

212.4

[M+K]+

539.08410

211.5

[M+H-H2O]+

483.11820

199.5

[M+HCOO]-

545.11914

225.8

[M+CH3COO]-

559.13479

239.1

[M+Na-2H]-

521.09561

207.0

[M]+

500.12039

211.1

[M]-

500.12149

211.1

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

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