CID 11970801

Einecs 282-156-1

Structural Information

Molecular Formula
C28H25ClN6O10S2
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)CNC5=NC(=NC(=N5)Cl)OCCOC
InChI
InChI=1S/C28H25ClN6O10S2/c1-13-9-14(12-31-27-33-26(29)34-28(35-27)45-8-7-44-2)17(10-19(13)46(38,39)40)32-18-11-20(47(41,42)43)23(30)22-21(18)24(36)15-5-3-4-6-16(15)25(22)37/h3-6,9-11,32H,7-8,12,30H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,31,33,34,35)
InChIKey
JXHZDGSLXYZGJF-UHFFFAOYSA-N
Compound name
1-amino-4-[2-[[[4-chloro-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]methyl]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.07623 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.08351 231.8
[M+Na]+ 727.06545 242.9
[M-H]- 703.06895 228.2
[M+NH4]+ 722.11005 235.4
[M+K]+ 743.03939 227.8
[M+H-H2O]+ 687.07349 217.3
[M+HCOO]- 749.07443 237.2
[M+CH3COO]- 763.09008 278.6
[M+Na-2H]- 725.05090 247.8
[M]+ 704.07568 259.7
[M]- 704.07678 259.7
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.