CID 119057619

84196-28-1

Structural Information

Molecular Formula
C59H46N14O21S5
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=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=C(C=C6)/C=C/C7=C(C=C(C=C7)N8C(=O)C(C(=N8)C)N=NC9=CC=CC=C9C(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC1=CC=CC=C1)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C59H46N14O21S5/c1-31-51(68-66-45-11-7-6-10-43(45)55(76)77)53(74)72(70-31)40-22-18-35(49(28-40)98(89,90)91)14-12-33-16-20-38(26-47(33)96(83,84)85)61-58-63-57(60-37-8-4-3-5-9-37)64-59(65-58)62-39-21-17-34(48(27-39)97(86,87)88)13-15-36-19-23-41(29-50(36)99(92,93)94)73-54(75)52(32(2)71-73)69-67-46-25-24-42(95(80,81)82)30-44(46)56(78)79/h3-30,51-52H,1-2H3,(H,76,77)(H,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H3,60,61,62,63,64,65)/b14-12+,15-13+,68-66?,69-67?
InChIKey
RWNVYOFERQUGMY-NIKFIDQMSA-N
Compound name
2-[[1-[4-[(E)-2-[4-[[4-anilino-6-[4-[(E)-2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]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
2
Annotation Hits

0
References

0
Patents

1446.1565 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1447.1638 313.3
[M+Na]+ 1469.1457 329.5
[M-H]- 1445.1492 318.8
[M+NH4]+ 1464.1903 320.4
[M+K]+ 1485.1197 312.9
[M+H-H2O]+ 1429.1538 299.0
[M+HCOO]- 1491.1547 319.7
[M+CH3COO]- 1505.1704 320.5
[M+Na-2H]- 1467.1312 328.8
[M]+ 1446.1560 355.1
[M]- 1446.1570 355.1
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.