CID 108536

7342-13-4

Structural Information

Molecular Formula
C34H30N10O8S2
SMILES
COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)OC)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6
InChI
InChI=1S/C34H30N10O8S2/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44)
InChIKey
ONAMMOQWYFWXJY-UHFFFAOYSA-N
Compound name
5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

1544
Patents

770.16895 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.17623 253.3
[M+Na]+ 793.15817 265.5
[M-H]- 769.16167 247.4
[M+NH4]+ 788.20277 256.3
[M+K]+ 809.13211 246.8
[M+H-H2O]+ 753.16621 233.2
[M+HCOO]- 815.16715 257.5
[M+CH3COO]- 829.18280 260.6
[M+Na-2H]- 791.14362 262.5
[M]+ 770.16840 288.0
[M]- 770.16950 288.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe