CID 101102874

Mln1202

Structural Information

Molecular Formula
C58H62N24O22S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N(CC(=N)O)CC(=N)O)N=C2NC(=NC3=CC(=CC=C3)S(=O)(=O)N(CC(=N)O)CC(=N)O)NC(=NC4=CC(=C(C=C4)C5=C(C=C(C=C5)N=C6NC(=NC7=CC(=CC=C7)S(=O)(=O)N(CC(=N)O)CC(=N)O)NC(=NC8=CC(=CC=C8)S(=O)(=O)N(CC(=N)O)CC(=N)O)N6)S(=O)(=O)O)S(=O)(=O)O)N2
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
2-[[3-[[4-[4-[4-[[4,6-bis[[3-[bis(2-hydroxy-2-iminoethyl)sulfamoyl]phenyl]imino]-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]-3-sulfophenyl]imino-6-[3-[bis(2-hydroxy-2-iminoethyl)sulfamoyl]phenyl]imino-1,3,5-triazinan-2-ylidene]amino]phenyl]sulfonyl-(2-hydroxy-2-iminoethyl)amino]ethanimidic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

124
Patents

1638.2794 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1639.2867 326.6
[M+Na]+ 1661.2686 330.3
[M-H]- 1637.2721 332.9
[M+NH4]+ 1656.3132 329.0
[M+K]+ 1677.2426 322.9
[M+H-H2O]+ 1621.2767 309.9
[M+HCOO]- 1683.2776 327.3
[M+CH3COO]- 1697.2933 327.2
[M+Na-2H]- 1659.2541 356.6
[M]+ 1638.2789 346.6
[M]- 1638.2799 346.6
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.