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]+ 673.16982 234.6
[M+Na]+ 695.15176 241.7
[M-H]- 671.15526 239.3
[M+NH4]+ 690.19636 239.6
[M+K]+ 711.12570 233.2
[M+H-H2O]+ 655.15980 220.3
[M+HCOO]- 717.16074 241.2
[M+CH3COO]- 731.17639 273.3
[M+Na-2H]- 693.13721 259.9
[M]+ 672.16199 265.3
[M]- 672.16309 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.