CID 106079

67906-33-6

Structural Information

Molecular Formula
C42H46N14O22S6
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N(CCC(=O)N)CCO)NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CCC(=O)N)CCO)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H46N14O22S6/c43-35(59)11-13-55(15-17-57)41-51-37(49-39(53-41)47-29-21-27(79(61,62)63)7-9-31(29)81(67,68)69)45-25-5-3-23(33(19-25)83(73,74)75)1-2-24-4-6-26(20-34(24)84(76,77)78)46-38-50-40(54-42(52-38)56(16-18-58)14-12-36(44)60)48-30-22-28(80(64,65)66)8-10-32(30)82(70,71)72/h1-10,19-22,57-58H,11-18H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54)
InChIKey
DFOOFEADZULDJZ-UHFFFAOYSA-N
Compound name
2-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1290.1235 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1291.1308 309.8
[M+Na]+ 1313.1127 321.0
[M-H]- 1289.1162 312.9
[M+NH4]+ 1308.1573 314.6
[M+K]+ 1329.0867 305.3
[M+H-H2O]+ 1273.1208 296.7
[M+HCOO]- 1335.1217 314.1
[M+CH3COO]- 1349.1374 315.1
[M+Na-2H]- 1311.0982 328.3
[M]+ 1290.1230 343.2
[M]- 1290.1240 343.2
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.