CID 16132648

Dtxsid401341396

Structural Information

Molecular Formula
C51H40N10O19S4
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC(=O)NC5=CC(=C(C=C5)C=CC6=C(C=C(C=C6)N7C(=O)C(C(=N7)C)N=NC8=CC=CC=C8C(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C51H40N10O19S4/c1-27-45(56-54-39-9-5-3-7-37(39)49(64)65)47(62)60(58-27)35-21-17-31(43(25-35)83(75,76)77)13-11-29-15-19-33(23-41(29)81(69,70)71)52-51(68)53-34-20-16-30(42(24-34)82(72,73)74)12-14-32-18-22-36(26-44(32)84(78,79)80)61-48(63)46(28(2)59-61)57-55-40-10-6-4-8-38(40)50(66)67/h3-26,45-46H,1-2H3,(H,64,65)(H,66,67)(H2,52,53,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
InChIKey
MMWCOAVVUSUMAD-UHFFFAOYSA-N
Compound name
2-[[1-[4-[2-[4-[[4-[2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1224.1354 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1225.1427 305.3
[M+Na]+ 1247.1246 315.5
[M+NH4]+ 1242.1692 312.9
[M+K]+ 1263.0986 311.7
[M-H]- 1223.1281 309.0
[M+Na-2H]- 1245.1101 331.2
[M]+ 1224.1349 312.1
[M]- 1224.1359 312.1
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.