CID 105262

66085-71-0

Structural Information

Molecular Formula
C42H46N14O10S2
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCC(=O)N)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCC(=O)N)CCO)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H46N14O10S2/c43-35(59)17-19-55(21-23-57)41-51-37(45-29-7-3-1-4-8-29)49-39(53-41)47-31-15-13-27(33(25-31)67(61,62)63)11-12-28-14-16-32(26-34(28)68(64,65)66)48-40-50-38(46-30-9-5-2-6-10-30)52-42(54-40)56(22-24-58)20-18-36(44)60/h1-16,25-26,57-58H,17-24H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H2,45,47,49,51,53)(H2,46,48,50,52,54)
InChIKey
FYHAKIYWVTVEOS-UHFFFAOYSA-N
Compound name
5-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

970.29626 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.30354 291.7
[M+Na]+ 993.28548 300.4
[M-H]- 969.28898 288.1
[M+NH4]+ 988.33008 294.6
[M+K]+ 1009.2594 286.0
[M+H-H2O]+ 953.29352 269.6
[M+HCOO]- 1015.2945 294.6
[M+CH3COO]- 1029.3101 296.5
[M+Na-2H]- 991.27093 311.3
[M]+ 970.29571 333.3
[M]- 970.29681 333.3
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

patents stripe