CID 483035

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

Structural Information

Molecular Formula
C45H34N6O16S2
SMILES
C1=CC(=CC=C1CCC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC(=O)C=C(O4)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/C45H34N6O16S2/c52-31-21-34(44(59)46-29-11-13-32-25(17-29)19-36(68(61,62)63)40(42(32)57)50-48-27-7-1-23(2-8-27)5-15-38(53)54)67-35(22-31)45(60)47-30-12-14-33-26(18-30)20-37(69(64,65)66)41(43(33)58)51-49-28-9-3-24(4-10-28)6-16-39(55)56/h1-4,7-14,17-22,57-58H,5-6,15-16H2,(H,46,59)(H,47,60)(H,53,54)(H,55,56)(H,61,62,63)(H,64,65,66)
InChIKey
DBSRBAKQOWKNFL-UHFFFAOYSA-N
Compound name
3-[4-[[6-[[6-[[6-[[4-(2-carboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-oxopyran-2-carbonyl]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

978.1473 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.15458 305.3
[M+Na]+ 1001.1365 315.7
[M-H]- 977.14002 312.3
[M+NH4]+ 996.18112 312.1
[M+K]+ 1017.1105 304.3
[M+H-H2O]+ 961.14456 289.5
[M+HCOO]- 1023.1455 312.0
[M+CH3COO]- 1037.1612 313.8
[M+Na-2H]- 999.12197 335.0
[M]+ 978.14675 350.8
[M]- 978.14785 350.8
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