CID 16130543

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

Structural Information

Molecular Formula
C45H30N6O16S2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)N=NC2=C(C=C3C(=C2O)C=CC(=C3)NC(=O)C4=CC(=O)C=C(O4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)/C=C/C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C45H30N6O16S2/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/h1-22,57-58H,(H,46,59)(H,47,60)(H,53,54)(H,55,56)(H,61,62,63)(H,64,65,66)/b15-5+,16-6+,50-48?,51-49?
InChIKey
REUFWLMNWYRHBM-LKEKTWJESA-N
Compound name
(E)-3-[4-[[6-[[6-[[6-[[4-[(E)-2-carboxyethenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.11597 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.12325 302.3
[M+Na]+ 997.10519 312.4
[M-H]- 973.10869 309.4
[M+NH4]+ 992.14979 309.0
[M+K]+ 1013.0791 301.0
[M+H-H2O]+ 957.11323 286.3
[M+HCOO]- 1019.1142 309.0
[M+CH3COO]- 1033.1298 310.9
[M+Na-2H]- 995.09064 331.8
[M]+ 974.11542 347.5
[M]- 974.11652 347.5
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.