CID 75485

2411-89-4

Structural Information

Molecular Formula
C32H32N2O12
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

compound 2d structure
2
Annotation Hits

22
References

317
Patents

636.1955 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.20278 241.6
[M+Na]+ 659.18472 244.9
[M+NH4]+ 654.22932 244.1
[M+K]+ 675.15866 244.1
[M-H]- 635.18822 238.0
[M+Na-2H]- 657.17017 258.9
[M]+ 636.19495 242.3
[M]- 636.19605 242.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe