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 238.1
[M+Na]+ 755.09672 249.7
[M-H]- 731.10022 235.0
[M+NH4]+ 750.14132 242.0
[M+K]+ 771.07066 233.5
[M+H-H2O]+ 715.10476 224.2
[M+HCOO]- 777.10570 243.7
[M+CH3COO]- 791.12135 286.7
[M+Na-2H]- 753.08217 255.2
[M]+ 732.10695 266.8
[M]- 732.10805 266.8
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