CID 4322176

207124-64-9

Structural Information

Molecular Formula
C30H26N2O13
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)CN(CC(=O)O)CC(=O)O)OC5=C3C=CC(=C5CN(CC(=O)O)CC(=O)O)O
InChI
InChI=1S/C30H26N2O13/c33-21-7-5-19-27(16(21)9-31(11-23(35)36)12-24(37)38)44-28-17(10-32(13-25(39)40)14-26(41)42)22(34)8-6-20(28)30(19)18-4-2-1-3-15(18)29(43)45-30/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
KPUIOAAOQUWUNH-UHFFFAOYSA-N
Compound name
2-[[5'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]methyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

622.1435 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.15078 239.4
[M+Na]+ 645.13272 242.0
[M-H]- 621.13622 240.9
[M+NH4]+ 640.17732 242.4
[M+K]+ 661.10666 240.2
[M+H-H2O]+ 605.14076 227.0
[M+HCOO]- 667.14170 244.1
[M+CH3COO]- 681.15735 247.9
[M+Na-2H]- 643.11817 261.6
[M]+ 622.14295 264.1
[M]- 622.14405 264.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.