CID 135511083

(2e)-3-(4-{[7-({4-[(7-{[4-((1e)-2-carboxyvinyl)phenyl]diazenyl}-8-hydroxy-6-sulfo(2-naphthyl))amino]-2,3-dioxocyclobut-1(4)-enyl}amino)-1-hydroxy-3-sulfo(2-naphthyl)]diazenyl}phenyl)prop-2-enoic acid

Structural Information

Molecular Formula
C42H28N6O14S2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)N=NC2=C(C=C3C(=C2O)C=C(C=C3)NC4=C(C(=O)C4=O)NC5=CC6=C(C(=C(C=C6C=C5)S(=O)(=O)O)N=NC7=CC=C(C=C7)/C=C/C(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C42H28N6O14S2/c49-33(50)15-5-21-1-9-25(10-2-21)45-47-35-31(63(57,58)59)17-23-7-13-27(19-29(23)39(35)53)43-37-38(42(56)41(37)55)44-28-14-8-24-18-32(64(60,61)62)36(40(54)30(24)20-28)48-46-26-11-3-22(4-12-26)6-16-34(51)52/h1-20,43-44,53-54H,(H,49,50)(H,51,52)(H,57,58,59)(H,60,61,62)/b15-5+,16-6+,47-45?,48-46?
InChIKey
SJNYAZHHIPIOFX-TZQFMYCMSA-N
Compound name
(E)-3-[4-[[7-[[2-[[7-[[4-[(E)-2-carboxyethenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]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

904.1105 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.11778 294.5
[M+Na]+ 927.09972 305.9
[M-H]- 903.10322 299.7
[M+NH4]+ 922.14432 300.8
[M+K]+ 943.07366 293.5
[M+H-H2O]+ 887.10776 277.7
[M+HCOO]- 949.10870 301.0
[M+CH3COO]- 963.12435 303.1
[M+Na-2H]- 925.08517 320.7
[M]+ 904.10995 335.6
[M]- 904.11105 335.6
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

No patent data available for this compound.