CID 89408157

Dtxsid901335328

Structural Information

Molecular Formula
C42H44N12O14S2
SMILES
C1=CC(=CC=C1C(=O)O)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=C(C=C6)C(=O)O)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H44N12O14S2/c55-19-15-53(16-20-56)41-49-37(43-29-9-5-27(6-10-29)35(59)60)47-39(51-41)45-31-13-3-25(33(23-31)69(63,64)65)1-2-26-4-14-32(24-34(26)70(66,67)68)46-40-48-38(44-30-11-7-28(8-12-30)36(61)62)50-42(52-40)54(17-21-57)18-22-58/h1-14,23-24,55-58H,15-22H2,(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H2,43,45,47,49,51)(H2,44,46,48,50,52)/b2-1+
InChIKey
GHGYWSHCSUNXCV-OWOJBTEDSA-N
Compound name
4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-carboxyanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

1004.25415 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.2614 293.4
[M+Na]+ 1027.2434 301.7
[M-H]- 1003.2469 290.2
[M+NH4]+ 1022.2880 295.9
[M+K]+ 1043.2173 285.7
[M+H-H2O]+ 987.25141 271.9
[M+HCOO]- 1049.2524 295.9
[M+CH3COO]- 1063.2680 297.9
[M+Na-2H]- 1025.2288 309.9
[M]+ 1004.2536 329.0
[M]- 1004.2547 329.0
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