CID 483026

2-(4-{[6-({6-[n-(6-{[4-(carboxymethyl)phenyl]diazenyl}-5-hydroxy-7-sulfo(2-naphthyl))carbamoyl](2-pyridyl)}carbonylamino)-1-hydroxy-3-sulfo-2-naphthyl]diazenyl}phenyl)acetic acid

Structural Information

Molecular Formula
C43H31N7O14S2
SMILES
C1=CC(=NC(=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)CC(=O)O)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H31N7O14S2/c51-36(52)16-22-4-8-26(9-5-22)47-49-38-34(65(59,60)61)20-24-18-28(12-14-30(24)40(38)55)44-42(57)32-2-1-3-33(46-32)43(58)45-29-13-15-31-25(19-29)21-35(66(62,63)64)39(41(31)56)50-48-27-10-6-23(7-11-27)17-37(53)54/h1-15,18-21,55-56H,16-17H2,(H,44,57)(H,45,58)(H,51,52)(H,53,54)(H,59,60,61)(H,62,63,64)
InChIKey
XXFGDSIJKKXBEK-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[6-[[6-[[4-(carboxymethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

933.137 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.14428 290.0
[M+Na]+ 956.12622 301.2
[M-H]- 932.12972 295.3
[M+NH4]+ 951.17082 296.4
[M+K]+ 972.10016 288.1
[M+H-H2O]+ 916.13426 271.7
[M+HCOO]- 978.13520 296.7
[M+CH3COO]- 992.15085 298.8
[M+Na-2H]- 954.11167 316.9
[M]+ 933.13645 336.1
[M]- 933.13755 336.1
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

patents stripe