CID 166210

Dtxsid60888023

Structural Information

Molecular Formula
C27H24ClN3O6S
SMILES
CC1=CC(=C(C(=C1CNC(=O)C(=C)Cl)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)C
InChI
InChI=1S/C27H24ClN3O6S/c1-12-9-13(2)24(14(3)18(12)11-30-27(34)15(4)28)31-19-10-20(38(35,36)37)23(29)22-21(19)25(32)16-7-5-6-8-17(16)26(22)33/h5-10,31H,4,11,29H2,1-3H3,(H,30,34)(H,35,36,37)
InChIKey
LDRHXQUCRCLEEW-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[(2-chloroprop-2-enoylamino)methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

553.1074 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.11468 227.1
[M+Na]+ 576.09662 234.4
[M-H]- 552.10012 233.6
[M+NH4]+ 571.14122 233.4
[M+K]+ 592.07056 228.9
[M+H-H2O]+ 536.10466 220.0
[M+HCOO]- 598.10560 234.1
[M+CH3COO]- 612.12125 260.3
[M+Na-2H]- 574.08207 226.5
[M]+ 553.10685 233.4
[M]- 553.10795 233.4
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.