CID 11970801

84100-76-5

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 223.3
[M+Na]+ 727.06545 229.4
[M+NH4]+ 722.11005 226.7
[M+K]+ 743.03939 229.0
[M-H]- 703.06895 220.8
[M+Na-2H]- 725.05090 244.2
[M]+ 704.07568 224.7
[M]- 704.07678 224.7
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.