CID 172490

70210-27-4

Structural Information

Molecular Formula
C30H29ClN6O10S2
SMILES
CCOCCOC1=NC(=NC(=N1)NC2=C(C(=C(C(=C2C)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O)C)S(=O)(=O)O)C)Cl
InChI
InChI=1S/C30H29ClN6O10S2/c1-5-46-10-11-47-30-36-28(31)35-29(37-30)34-24-13(2)23(14(3)27(15(24)4)49(43,44)45)33-18-12-19(48(40,41)42)22(32)21-20(18)25(38)16-8-6-7-9-17(16)26(21)39/h6-9,12,33H,5,10-11,32H2,1-4H3,(H,40,41,42)(H,43,44,45)(H,34,35,36,37)
InChIKey
WBSODIDGODSWRU-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

732.1075 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.11478 228.2
[M+Na]+ 755.09672 234.2
[M+NH4]+ 750.14132 231.6
[M+K]+ 771.07066 234.0
[M-H]- 731.10022 225.8
[M+Na-2H]- 753.08217 249.5
[M]+ 732.10695 229.6
[M]- 732.10805 229.6
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

patents stripe