CID 483047

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

Structural Information

Molecular Formula
C46H36N6O14S2
SMILES
C1=CC(=CC=C1CCC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CCC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H36N6O14S2/c53-39(54)19-5-25-1-11-31(12-2-25)49-51-41-37(67(61,62)63)23-29-21-33(15-17-35(29)43(41)57)47-45(59)27-7-9-28(10-8-27)46(60)48-34-16-18-36-30(22-34)24-38(68(64,65)66)42(44(36)58)52-50-32-13-3-26(4-14-32)6-20-40(55)56/h1-4,7-18,21-24,57-58H,5-6,19-20H2,(H,47,59)(H,48,60)(H,53,54)(H,55,56)(H,61,62,63)(H,64,65,66)
InChIKey
LDABXEOUGRFAQZ-UHFFFAOYSA-N
Compound name
3-[4-[[6-[[4-[[6-[[4-(2-carboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

960.1731 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.18038 298.5
[M+Na]+ 983.16232 310.1
[M-H]- 959.16582 305.3
[M+NH4]+ 978.20692 305.5
[M+K]+ 999.13626 297.6
[M+H-H2O]+ 943.17036 280.4
[M+HCOO]- 1005.1713 305.6
[M+CH3COO]- 1019.1870 307.5
[M+Na-2H]- 981.14777 327.9
[M]+ 960.17255 345.6
[M]- 960.17365 345.6
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