CID 166519

80010-51-1

Structural Information

Molecular Formula
C29H28Cl2N4O7S
SMILES
CC1=C(C(=C(C(=C1CNC(=O)CCl)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)C)CNC(=O)CCl
InChI
InChI=1S/C29H28Cl2N4O7S/c1-13-18(11-33-22(36)9-30)14(2)27(15(3)19(13)12-34-23(37)10-31)35-20-8-21(43(40,41)42)26(32)25-24(20)28(38)16-6-4-5-7-17(16)29(25)39/h4-8,35H,9-12,32H2,1-3H3,(H,33,36)(H,34,37)(H,40,41,42)
InChIKey
JCMYEBPPMIUWCN-UHFFFAOYSA-N
Compound name
1-amino-4-[3,5-bis[[(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

9
Patents

646.1056 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.11288 247.8
[M+Na]+ 669.09482 257.6
[M+NH4]+ 664.13942 250.1
[M+K]+ 685.06876 250.3
[M-H]- 645.09832 250.4
[M+Na-2H]- 667.08027 249.1
[M]+ 646.10505 250.5
[M]- 646.10615 250.5
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