2411-89-4 (C32H32N2O12)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChIKey

IYZPEGVSBUNMBE-UHFFFAOYSA-N

Compound name

2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic 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]+	637.20278	240.5
[M+Na]+	659.18472	245.8
[M-H]-	635.18822	244.0
[M+NH4]+	654.22932	244.5
[M+K]+	675.15866	239.6
[M+H-H2O]+	619.19276	224.8
[M+HCOO]-	681.19370	246.1
[M+CH3COO]-	695.20935	271.6
[M+Na-2H]-	657.17017	265.0
[M]+	636.19495	267.5
[M]-	636.19605	267.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.20278

240.5

[M+Na]+

659.18472

245.8

[M-H]-

635.18822

244.0

[M+NH4]+

654.22932

244.5

[M+K]+

675.15866

239.6

[M+H-H2O]+

619.19276

224.8

[M+HCOO]-

681.19370

246.1

[M+CH3COO]-

695.20935

271.6

[M+Na-2H]-

657.17017

265.0

[M]+

636.19495

267.5

[M]-

636.19605

267.5

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

2411-89-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe