PubChemLite - 100628-55-5 (C21H27N4O8P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC(CC2=CC(=CC=C2)NP(=O)(NCCO)NCCO)C(=O)O)C(=O)O

InChI

InChI=1S/C21H27N4O8P/c26-10-8-22-34(33,23-9-11-27)25-15-5-3-4-14(12-15)13-18(21(31)32)24-19(28)16-6-1-2-7-17(16)20(29)30/h1-7,12,18,26-27H,8-11,13H2,(H,24,28)(H,29,30)(H,31,32)(H3,22,23,25,33)

InChIKey

XATHPXCHPKLOQN-UHFFFAOYSA-N

Compound name

2-[[2-[3-[bis(2-hydroxyethylamino)phosphorylamino]phenyl]-1-carboxyethyl]carbamoyl]benzoic 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]+	495.16393	208.1
[M+Na]+	517.14587	205.5
[M-H]-	493.14937	207.0
[M+NH4]+	512.19047	209.9
[M+K]+	533.11981	205.1
[M+H-H2O]+	477.15391	196.1
[M+HCOO]-	539.15485	229.3
[M+CH3COO]-	553.17050	243.2
[M+Na-2H]-	515.13132	205.8
[M]+	494.15610	205.9
[M]-	494.15720	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.16393

208.1

[M+Na]+

517.14587

205.5

[M-H]-

493.14937

207.0

[M+NH4]+

512.19047

209.9

[M+K]+

533.11981

205.1

[M+H-H2O]+

477.15391

196.1

[M+HCOO]-

539.15485

229.3

[M+CH3COO]-

553.17050

243.2

[M+Na-2H]-

515.13132

205.8

[M]+

494.15610

205.9

[M]-

494.15720

205.9

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

100628-55-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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