CID 458914

1-methylamino-2-(x-sulfo-p-toloxy)-4-(x-sulfo-p-toluidino)anthraquinone, disodium salt

Structural Information

Molecular Formula
C29H24N2O9S2
SMILES
CC1=C(C=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)NC)OC5=CC(=C(C=C5)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H24N2O9S2/c1-15-8-10-17(12-23(15)41(34,35)36)31-21-14-22(40-18-11-9-16(2)24(13-18)42(37,38)39)27(30-3)26-25(21)28(32)19-6-4-5-7-20(19)29(26)33/h4-14,30-31H,1-3H3,(H,34,35,36)(H,37,38,39)
InChIKey
JDMZBXYUAXKEHD-UHFFFAOYSA-N
Compound name
2-methyl-5-[[4-(methylamino)-3-(4-methyl-3-sulfophenoxy)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.09235 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.09963 235.3
[M+Na]+ 631.08157 240.5
[M-H]- 607.08507 242.2
[M+NH4]+ 626.12617 237.0
[M+K]+ 647.05551 236.3
[M+H-H2O]+ 591.08961 225.7
[M+HCOO]- 653.09055 240.9
[M+CH3COO]- 667.10620 261.9
[M+Na-2H]- 629.06702 242.3
[M]+ 608.09180 242.1
[M]- 608.09290 242.1
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.