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 310.0
[M+Na]+ 1661.2686 321.1
[M+NH4]+ 1656.3132 320.5
[M+K]+ 1677.2426 314.9
[M-H]- 1637.2721 317.8
[M+Na-2H]- 1659.2541 338.7
[M]+ 1638.2789 320.1
[M]- 1638.2799 320.1
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.