CID 16130545

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

Structural Information

Molecular Formula
C45H31N7O15S2
SMILES
C1=CC(=CC=C1/C=C/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=CC=C(C=C7)/C=C/C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C45H31N7O15S2/c53-31-21-34(44(60)46-29-11-13-32-25(17-29)19-36(68(62,63)64)40(42(32)58)51-49-27-7-1-23(2-8-27)5-15-38(54)55)48-35(22-31)45(61)47-30-12-14-33-26(18-30)20-37(69(65,66)67)41(43(33)59)52-50-28-9-3-24(4-10-28)6-16-39(56)57/h1-22,58-59H,(H,46,60)(H,47,61)(H,48,53)(H,54,55)(H,56,57)(H,62,63,64)(H,65,66,67)/b15-5+,16-6+,51-49?,52-50?
InChIKey
FTSUKRWAQVCVNN-PLBBIXOZSA-N
Compound name
(E)-3-[4-[[6-[[6-[[6-[[4-[(E)-2-carboxyethenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-hydroxypyridine-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

973.13196 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.13924 295.2
[M+Na]+ 996.12118 305.9
[M-H]- 972.12468 300.8
[M+NH4]+ 991.16578 301.5
[M+K]+ 1012.0951 292.9
[M+H-H2O]+ 956.12922 277.0
[M+HCOO]- 1018.1302 301.6
[M+CH3COO]- 1032.1458 303.6
[M+Na-2H]- 994.10663 322.4
[M]+ 973.13141 339.7
[M]- 973.13251 339.7
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.