CID 135511079

4-[(6-{[6-(n-{6-[(4-carboxy-2-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)-4-hydroxy(2-pyridyl)]carbonylamino}-1-hydroxy-3-sulfo(2-naphthyl))diazenyl]-3-methoxybenzoic acid

Structural Information

Molecular Formula
C43H31N7O17S2
SMILES
COC1=C(C=CC(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC(=CC(=N4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)C(=O)O)OC)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C43H31N7O17S2/c1-66-32-13-19(42(56)57)3-9-28(32)47-49-36-34(68(60,61)62)15-21-11-23(5-7-26(21)38(36)52)44-40(54)30-17-25(51)18-31(46-30)41(55)45-24-6-8-27-22(12-24)16-35(69(63,64)65)37(39(27)53)50-48-29-10-4-20(43(58)59)14-33(29)67-2/h3-18,52-53H,1-2H3,(H,44,54)(H,45,55)(H,46,51)(H,56,57)(H,58,59)(H,60,61,62)(H,63,64,65)
InChIKey
QVCBWACEQLCRPO-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[[6-[(4-carboxy-2-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-hydroxypyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

981.12177 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.12905 300.1
[M+Na]+ 1004.1110 310.9
[M-H]- 980.11449 306.0
[M+NH4]+ 999.15559 306.4
[M+K]+ 1020.0849 297.4
[M+H-H2O]+ 964.11903 283.0
[M+HCOO]- 1026.1200 306.4
[M+CH3COO]- 1040.1356 308.3
[M+Na-2H]- 1002.0964 327.6
[M]+ 981.12122 343.0
[M]- 981.12232 343.0
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

patents stripe