CID 102942

3147-15-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

8
References

23
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 238.7
[M+Na]+ 645.13272 242.0
[M+NH4]+ 640.17732 241.1
[M+K]+ 661.10666 243.0
[M-H]- 621.13622 235.3
[M+Na-2H]- 643.11817 255.7
[M]+ 622.14295 239.3
[M]- 622.14405 239.3
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