CID 73336

62698-58-2

Structural Information

Molecular Formula
C30H28N2O12
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C=C3)O)CN(CC(=O)O)CC(=O)O)C4=CC(=C(C=C4)O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C30H28N2O12/c33-23-7-5-19(9-17(23)11-31(13-25(35)36)14-26(37)38)30(22-4-2-1-3-21(22)29(43)44-30)20-6-8-24(34)18(10-20)12-32(15-27(39)40)16-28(41)42/h1-10,33-34H,11-16H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
QHKMTHBQSIKVAC-UHFFFAOYSA-N
Compound name
2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxyphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

608.16425 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.17153 232.5
[M+Na]+ 631.15347 239.7
[M+NH4]+ 626.19807 238.8
[M+K]+ 647.12741 238.7
[M-H]- 607.15697 232.6
[M+Na-2H]- 629.13892 253.2
[M]+ 608.16370 236.9
[M]- 608.16480 236.9
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