CID 165361091

Dtxsid601341261

Structural Information

Molecular Formula
C54H42N10O26S6
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)S(=O)(=O)O)C(=O)O)C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC(=O)C=CC(=O)NC5=CC(=C(C=C5)C=CC6=C(C=C(C=C6)N7C(=O)C(C(=N7)C)N=NC8=C(C=C(C=C8)S(=O)(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C54H42N10O26S6/c1-27-49(59-57-41-17-15-37(91(73,74)75)25-39(41)53(69)70)51(67)63(61-27)35-13-9-31(45(23-35)95(85,86)87)5-3-29-7-11-33(21-43(29)93(79,80)81)55-47(65)19-20-48(66)56-34-12-8-30(44(22-34)94(82,83)84)4-6-32-10-14-36(24-46(32)96(88,89)90)64-52(68)50(28(2)62-64)60-58-42-18-16-38(92(76,77)78)26-40(42)54(71)72/h3-26,49-50H,1-2H3,(H,55,65)(H,56,66)(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
InChIKey
AXGMSIOOIWFRSA-UHFFFAOYSA-N
Compound name
2-[[1-[4-[2-[4-[[4-[4-[2-[4-[4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-oxobut-2-enoyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1438.0596 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1439.0669 303.7
[M+Na]+ 1461.0488 317.9
[M-H]- 1437.0523 313.1
[M+NH4]+ 1456.0934 311.2
[M+K]+ 1477.0228 303.7
[M+H-H2O]+ 1421.0569 292.3
[M+HCOO]- 1483.0578 310.8
[M+CH3COO]- 1497.0735 311.9
[M+Na-2H]- 1459.0343 323.6
[M]+ 1438.0591 340.6
[M]- 1438.0601 340.6
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.