CID 166105

70209-96-0

Structural Information

Molecular Formula
C26H24ClN3O6S
SMILES
CC1=CC(=C(C(=C1CNC(=O)CCl)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)C
InChI
InChI=1S/C26H24ClN3O6S/c1-12-8-13(2)24(14(3)17(12)11-29-20(31)10-27)30-18-9-19(37(34,35)36)23(28)22-21(18)25(32)15-6-4-5-7-16(15)26(22)33/h4-9,30H,10-11,28H2,1-3H3,(H,29,31)(H,34,35,36)
InChIKey
IIJAXPKALFFRPV-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[(2-chloroacetyl)amino]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

541.1074 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.11468 224.8
[M+Na]+ 564.09662 232.8
[M-H]- 540.10012 231.5
[M+NH4]+ 559.14122 231.8
[M+K]+ 580.07056 227.1
[M+H-H2O]+ 524.10466 217.4
[M+HCOO]- 586.10560 233.0
[M+CH3COO]- 600.12125 257.1
[M+Na-2H]- 562.08207 225.4
[M]+ 541.10685 231.9
[M]- 541.10795 231.9
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.