CID 5387580

Methyl xylenol blue

Structural Information

Molecular Formula
C33H36N2O13S
SMILES
CC1=CC(=C(C(=C1O)CN(CC(=O)O)CC(=O)O)C)/C(=C/2\C=C(C(=O)C(=C2C)CN(CC(=O)O)CC(=O)O)C)/C3=CC=CC=C3S(=O)(=O)O
InChI
InChI=1S/C33H36N2O13S/c1-17-9-22(19(3)24(32(17)44)11-34(13-27(36)37)14-28(38)39)31(21-7-5-6-8-26(21)49(46,47)48)23-10-18(2)33(45)25(20(23)4)12-35(15-29(40)41)16-30(42)43/h5-10,44H,11-16H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,46,47,48)/b31-23+
InChIKey
RCAAHHBPFMCSEF-UQRQXUALSA-N
Compound name
2-[[5-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2-hydroxy-3,6-dimethylphenyl]methyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.1938 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.20108 243.6
[M+Na]+ 723.18302 250.3
[M-H]- 699.18652 248.3
[M+NH4]+ 718.22762 248.1
[M+K]+ 739.15696 237.0
[M+H-H2O]+ 683.19106 226.6
[M+HCOO]- 745.19200 249.7
[M+CH3COO]- 759.20765 282.3
[M+Na-2H]- 721.16847 272.5
[M]+ 700.19325 275.5
[M]- 700.19435 275.5
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.