CID 44147376

72639-34-0

Structural Information

Molecular Formula
C29H17Cl2N5O12S3
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=CC6=C(C=C5)N=C(C(=N6)Cl)Cl)S(=O)(=O)O)N
InChI
InChI=1S/C29H17Cl2N5O12S3/c30-27-28(31)35-15-7-11(5-6-14(15)34-27)29(39)36-17-8-16(19(49(40,41)42)10-20(17)50(43,44)45)33-18-9-21(51(46,47)48)24(32)23-22(18)25(37)12-3-1-2-4-13(12)26(23)38/h1-10,33H,32H2,(H,36,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
IFFCRCVVLVXDGL-UHFFFAOYSA-N
Compound name
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-6-[(2,3-dichloroquinoxaline-6-carbonyl)amino]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.9413 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.94858 223.6
[M+Na]+ 815.93052 236.8
[M-H]- 791.93402 224.6
[M+NH4]+ 810.97512 229.5
[M+K]+ 831.90446 222.2
[M+H-H2O]+ 775.93856 211.7
[M+HCOO]- 837.93950 231.4
[M+CH3COO]- 851.95515 235.3
[M+Na-2H]- 813.91597 243.6
[M]+ 792.94075 258.7
[M]- 792.94185 258.7
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.