CID 153114

C.i. reactive blue 50

Structural Information

Molecular Formula
C26H23Br2N3O9S2
SMILES
CC1=C(C(=C(C(=C1NC(=O)C(CBr)Br)C)S(=O)(=O)O)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C26H23Br2N3O9S2/c1-10-21(11(2)25(42(38,39)40)12(3)22(10)31-26(34)15(28)9-27)30-16-8-17(41(35,36)37)20(29)19-18(16)23(32)13-6-4-5-7-14(13)24(19)33/h4-8,15,30H,9,29H2,1-3H3,(H,31,34)(H,35,36,37)(H,38,39,40)
InChIKey
VIPNAGGIYCHBQV-UHFFFAOYSA-N
Compound name
1-amino-4-[3-(2,3-dibromopropanoylamino)-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

742.92426 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.93154 188.8
[M+Na]+ 765.91348 181.5
[M+NH4]+ 760.95808 186.9
[M+K]+ 781.88742 189.1
[M-H]- 741.91698 188.4
[M+Na-2H]- 763.89893 188.6
[M]+ 742.92371 186.9
[M]- 742.92481 186.9
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.