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 306.5
[M+Na]+ 1461.0488 316.2
[M+NH4]+ 1456.0934 313.8
[M+K]+ 1477.0228 313.2
[M-H]- 1437.0523 310.6
[M+Na-2H]- 1459.0343 333.1
[M]+ 1438.0591 313.1
[M]- 1438.0601 313.1
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.