CID 6108780

4404-43-7

Structural Information

Molecular Formula
C40H44N12O10S2
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+
InChIKey
CNGYZEMWVAWWOB-VAWYXSNFSA-N
Compound name
5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

354
References

25286
Patents

916.2745 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.28178 281.5
[M+Na]+ 939.26372 291.6
[M-H]- 915.26722 276.4
[M+NH4]+ 934.30832 284.2
[M+K]+ 955.23766 275.6
[M+H-H2O]+ 899.27176 260.1
[M+HCOO]- 961.27270 284.6
[M+CH3COO]- 975.28835 286.9
[M+Na-2H]- 937.24917 296.0
[M]+ 916.27395 318.9
[M]- 916.27505 318.9
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