PubChemLite - [4-[[3-[[3-[(4-phosphonophenyl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]phenyl]phosphonic acid (C27H24N4O9P2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=C(C=C3)P(=O)(O)O)C(=O)NC4=CC=C(C=C4)P(=O)(O)O

InChI

InChI=1S/C27H24N4O9P2/c32-25(28-19-7-11-23(12-8-19)41(35,36)37)17-3-1-5-21(15-17)30-27(34)31-22-6-2-4-18(16-22)26(33)29-20-9-13-24(14-10-20)42(38,39)40/h1-16H,(H,28,32)(H,29,33)(H2,30,31,34)(H2,35,36,37)(H2,38,39,40)

InChIKey

YHPKYTAIYYPCIH-UHFFFAOYSA-N

Compound name

[4-[[3-[[3-[(4-phosphonophenyl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]phenyl]phosphonic 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]+	611.10915	223.8
[M+Na]+	633.09109	232.2
[M-H]-	609.09459	227.2
[M+NH4]+	628.13569	228.2
[M+K]+	649.06503	224.0
[M+H-H2O]+	593.09913	210.4
[M+HCOO]-	655.10007	230.2
[M+CH3COO]-	669.11572	262.4
[M+Na-2H]-	631.07654	247.3
[M]+	610.10132	247.4
[M]-	610.10242	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.10915

223.8

[M+Na]+

633.09109

232.2

[M-H]-

609.09459

227.2

[M+NH4]+

628.13569

228.2

[M+K]+

649.06503

224.0

[M+H-H2O]+

593.09913

210.4

[M+HCOO]-

655.10007

230.2

[M+CH3COO]-

669.11572

262.4

[M+Na-2H]-

631.07654

247.3

[M]+

610.10132

247.4

[M]-

610.10242

247.4

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

[4-[[3-[[3-[(4-phosphonophenyl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]phenyl]phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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