CID 153114

Disodium 1-amino-4-((3-((2,3-dibromo-1-oxopropyl)amino)-2,4,6-trimethyl-5-sulphonatophenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate

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 198.9
[M+Na]+ 765.91348 202.6
[M-H]- 741.91698 203.4
[M+NH4]+ 760.95808 201.9
[M+K]+ 781.88742 188.4
[M+H-H2O]+ 725.92152 202.3
[M+HCOO]- 787.92246 198.2
[M+CH3COO]- 801.93811 269.1
[M+Na-2H]- 763.89893 204.8
[M]+ 742.92371 233.6
[M]- 742.92481 233.6
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.