CID 23168640

Reactive blue 246

Structural Information

Molecular Formula
C38H34N2O6
SMILES
CC(=C)C(=O)OCCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)CCOC(=O)C(=C)C)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C38H34N2O6/c1-23(2)37(43)45-21-19-25-9-13-27(14-10-25)39-31-17-18-32(34-33(31)35(41)29-7-5-6-8-30(29)36(34)42)40-28-15-11-26(12-16-28)20-22-46-38(44)24(3)4/h5-18,39-40H,1,3,19-22H2,2,4H3
InChIKey
IEPUABWMJBVAAN-UHFFFAOYSA-N
Compound name
2-[4-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1050
Patents

614.2417 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.24898 249.7
[M+Na]+ 637.23092 262.0
[M+NH4]+ 632.27552 253.0
[M+K]+ 653.20486 253.7
[M-H]- 613.23442 255.6
[M+Na-2H]- 635.21637 254.5
[M]+ 614.24115 252.8
[M]- 614.24225 252.8
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