CID 16130904

Cl387626

Structural Information

Molecular Formula
C58H62N24O22S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N(CC(=O)N)CC(=O)N)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)N(CC(=O)N)CC(=O)N)NC7=CC(=CC=C7)S(=O)(=O)N(CC(=O)N)CC(=O)N)S(=O)(=O)O)S(=O)(=O)O)NC8=CC(=CC=C8)S(=O)(=O)N(CC(=O)N)CC(=O)N
InChI
InChI=1S/C58H62N24O22S6/c59-45(83)23-79(24-46(60)84)105(91,92)37-9-1-5-31(17-37)67-53-73-54(68-32-6-2-10-38(18-32)106(93,94)80(25-47(61)85)26-48(62)86)76-57(75-53)71-35-13-15-41(43(21-35)109(99,100)101)42-16-14-36(22-44(42)110(102,103)104)72-58-77-55(69-33-7-3-11-39(19-33)107(95,96)81(27-49(63)87)28-50(64)88)74-56(78-58)70-34-8-4-12-40(20-34)108(97,98)82(29-51(65)89)30-52(66)90/h1-22H,23-30H2,(H2,59,83)(H2,60,84)(H2,61,85)(H2,62,86)(H2,63,87)(H2,64,88)(H2,65,89)(H2,66,90)(H,99,100,101)(H,102,103,104)(H3,67,68,71,73,75,76)(H3,69,70,72,74,77,78)
InChIKey
ZETYKEPFFRMVBX-UHFFFAOYSA-N
Compound name
5-[[4,6-bis[3-[bis(2-amino-2-oxoethyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[4-[[4,6-bis[3-[bis(2-amino-2-oxoethyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

732
Patents

1638.2794 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1639.2867 331.0
[M+Na]+ 1661.2686 336.0
[M-H]- 1637.2721 337.3
[M+NH4]+ 1656.3132 334.1
[M+K]+ 1677.2426 327.6
[M+H-H2O]+ 1621.2767 314.8
[M+HCOO]- 1683.2776 332.4
[M+CH3COO]- 1697.2933 332.2
[M+Na-2H]- 1659.2541 362.3
[M]+ 1638.2789 356.5
[M]- 1638.2799 356.5
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.