CID 57352592

68025-20-7

Structural Information

Molecular Formula
C39H40N10O11S2
SMILES
CC(COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)OCCOCCO)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6)O
InChI
InChI=1S/C39H40N10O11S2/c1-25(51)24-60-39-48-35(41-29-10-6-3-7-11-29)45-37(49-39)43-31-17-15-27(33(23-31)62(55,56)57)13-12-26-14-16-30(22-32(26)61(52,53)54)42-36-44-34(40-28-8-4-2-5-9-28)46-38(47-36)59-21-20-58-19-18-50/h2-17,22-23,25,50-51H,18-21,24H2,1H3,(H,52,53,54)(H,55,56,57)(H2,40,42,44,46,47)(H2,41,43,45,48,49)
InChIKey
WMEOVDUXEIURPB-UHFFFAOYSA-N
Compound name
5-[[4-anilino-6-[2-(2-hydroxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.23193 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.23921 271.9
[M+Na]+ 911.22115 282.8
[M-H]- 887.22465 266.3
[M+NH4]+ 906.26575 274.5
[M+K]+ 927.19509 264.5
[M+H-H2O]+ 871.22919 251.2
[M+HCOO]- 933.23013 275.2
[M+CH3COO]- 947.24578 277.9
[M+Na-2H]- 909.20660 281.9
[M]+ 888.23138 305.3
[M]- 888.23248 305.3
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.