CID 483066

3-(4-{[6-({4-[(6-{[4-(2-carboxyethyl)phenyl]diazenyl}-5-hydroxy-7-sulfo(2-naphthyl))amino]-2,3-dioxocyclobut-1(4)-enyl}amino)-1-hydroxy-3-sulfo-2-naphthyl]diazenyl}phenyl)propanoic acid

Structural Information

Molecular Formula
C42H32N6O14S2
SMILES
C1=CC(=CC=C1CCC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=O)C4=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/C42H32N6O14S2/c49-33(50)15-5-21-1-7-25(8-2-21)45-47-35-31(63(57,58)59)19-23-17-27(11-13-29(23)39(35)53)43-37-38(42(56)41(37)55)44-28-12-14-30-24(18-28)20-32(64(60,61)62)36(40(30)54)48-46-26-9-3-22(4-10-26)6-16-34(51)52/h1-4,7-14,17-20,43-44,53-54H,5-6,15-16H2,(H,49,50)(H,51,52)(H,57,58,59)(H,60,61,62)
InChIKey
RBQPXHFQCVQFMI-UHFFFAOYSA-N
Compound name
3-[4-[[6-[[2-[[6-[[4-(2-carboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]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

908.1418 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.14908 297.5
[M+Na]+ 931.13102 309.2
[M-H]- 907.13452 302.6
[M+NH4]+ 926.17562 303.8
[M+K]+ 947.10496 296.7
[M+H-H2O]+ 891.13906 280.8
[M+HCOO]- 953.14000 304.0
[M+CH3COO]- 967.15565 306.0
[M+Na-2H]- 929.11647 324.0
[M]+ 908.14125 338.8
[M]- 908.14235 338.8
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