PubChemLite - Chembl306989 (C25H29N6O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29N6O7P/c1-31-20-12-15(24(33)30-18(25(34)35)5-3-2-4-10-39(36,37)38)7-9-17(20)29-22(31)13-21-27-16-8-6-14(23(26)32)11-19(16)28-21/h6-9,11-12,18H,2-5,10,13H2,1H3,(H2,26,32)(H,27,28)(H,30,33)(H,34,35)(H2,36,37,38)

InChIKey

XHYXSUDDIAGGMO-UHFFFAOYSA-N

Compound name

2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-7-phosphonoheptanoic 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]+	557.19081	225.9
[M+Na]+	579.17275	227.8
[M-H]-	555.17625	224.8
[M+NH4]+	574.21735	226.7
[M+K]+	595.14669	225.6
[M+H-H2O]+	539.18079	215.3
[M+HCOO]-	601.18173	241.0
[M+CH3COO]-	615.19738	250.2
[M+Na-2H]-	577.15820	221.9
[M]+	556.18298	228.8
[M]-	556.18408	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.19081

225.9

[M+Na]+

579.17275

227.8

[M-H]-

555.17625

224.8

[M+NH4]+

574.21735

226.7

[M+K]+

595.14669

225.6

[M+H-H2O]+

539.18079

215.3

[M+HCOO]-

601.18173

241.0

[M+CH3COO]-

615.19738

250.2

[M+Na-2H]-

577.15820

221.9

[M]+

556.18298

228.8

[M]-

556.18408

228.8

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

Chembl306989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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