CID 6437256

Schembl10773688

Structural Information

Molecular Formula
C44H52N12O16S4
SMILES
CC(CN(CC(C)O)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)S(=O)(=O)O)N(CC(C)O)CC(C)O)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=C(C=C6)S(=O)(=O)O)O
InChI
InChI=1S/C44H52N12O16S4/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b6-5+
InChIKey
WCHNJMNABRPWNP-AATRIKPKSA-N
Compound name
5-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16
Patents

1132.2507 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1133.2580 301.6
[M+Na]+ 1155.2399 312.9
[M-H]- 1131.2434 303.0
[M+NH4]+ 1150.2845 306.3
[M+K]+ 1171.2139 294.4
[M+H-H2O]+ 1115.2480 283.2
[M+HCOO]- 1177.2489 306.0
[M+CH3COO]- 1191.2646 307.6
[M+Na-2H]- 1153.2254 320.2
[M]+ 1132.2502 343.8
[M]- 1132.2512 343.8
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