CID 112922

62698-59-3

Structural Information

Molecular Formula
C31H32N2O13S
SMILES
CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O
InChI
InChI=1S/C31H32N2O13S/c1-17-7-24(34)19(11-32(13-27(36)37)14-28(38)39)9-22(17)31(21-5-3-4-6-26(21)47(44,45)46-31)23-10-20(25(35)8-18(23)2)12-33(15-29(40)41)16-30(42)43/h3-10,34-35H,11-16H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKey
IKXHCSMWVFGRJF-UHFFFAOYSA-N
Compound name
2-[[5-[3-[5-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-4-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.16254 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.169816 234.6
[M+Na]+ 695.151758 241.7
[M-H]- 671.155264 239.3
[M+NH4]+ 690.196363 239.6
[M+K]+ 711.125698 233.2
[M+H-H2O]+ 655.159800 220.3
[M+HCOO]- 717.160741 241.2
[M+CH3COO]- 731.176391 273.3
[M+Na-2H]- 693.137206 259.9
[M]+ 672.16199142 265.3
[M]- 672.16308858 265.3
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.