CID 118756

Dtxsid10889641

Structural Information

Molecular Formula
C29H28N2O13S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(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/C29H28N2O13S/c32-22-7-5-19(9-17(22)11-30(13-25(34)35)14-26(36)37)29(21-3-1-2-4-24(21)45(42,43)44-29)20-6-8-23(33)18(10-20)12-31(15-27(38)39)16-28(40)41/h1-10,32-33H,11-16H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKey
SJGFKQYJCQCHGZ-UHFFFAOYSA-N
Compound name
2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxyphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.1312 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.13848 228.9
[M+Na]+ 667.12042 235.4
[M-H]- 643.12392 233.1
[M+NH4]+ 662.16502 233.6
[M+K]+ 683.09436 228.1
[M+H-H2O]+ 627.12846 214.0
[M+HCOO]- 689.12940 235.3
[M+CH3COO]- 703.14505 264.8
[M+Na-2H]- 665.10587 253.0
[M]+ 644.13065 258.7
[M]- 644.13175 258.7
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.