PubChemLite - 2-(3-((2-((9-fluorenylmethoxy)carbonyl)hydrazino)carbonyl)-4-methoxyanilino)-2-oxoacetic acid (C25H21N3O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)NC(=O)C(=O)O)C(=O)NNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C25H21N3O7/c1-34-21-11-10-14(26-23(30)24(31)32)12-19(21)22(29)27-28-25(33)35-13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-12,20H,13H2,1H3,(H,26,30)(H,27,29)(H,28,33)(H,31,32)

InChIKey

IUBFLYLTDWVNAK-UHFFFAOYSA-N

Compound name

2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoyl]-4-methoxyanilino]-2-oxoacetic 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]+	476.14522	206.1
[M+Na]+	498.12716	209.0
[M-H]-	474.13066	213.1
[M+NH4]+	493.17176	215.1
[M+K]+	514.10110	207.4
[M+H-H2O]+	458.13520	197.3
[M+HCOO]-	520.13614	226.1
[M+CH3COO]-	534.15179	240.7
[M+Na-2H]-	496.11261	207.5
[M]+	475.13739	209.1
[M]-	475.13849	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14522

206.1

[M+Na]+

498.12716

209.0

[M-H]-

474.13066

213.1

[M+NH4]+

493.17176

215.1

[M+K]+

514.10110

207.4

[M+H-H2O]+

458.13520

197.3

[M+HCOO]-

520.13614

226.1

[M+CH3COO]-

534.15179

240.7

[M+Na-2H]-

496.11261

207.5

[M]+

475.13739

209.1

[M]-

475.13849

209.1

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

2-(3-((2-((9-fluorenylmethoxy)carbonyl)hydrazino)carbonyl)-4-methoxyanilino)-2-oxoacetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe